<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0499"
                        y3="2.5185"
                        z3="-0.1546"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9282"
                        y3="-2.7443"
                        z3="0.1140"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.5161"
                        y3="2.2337"
                        z3="-0.1815"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5908"
                        y3="-3.3102"
                        z3="0.1022"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.7372"
                        y3="0.8672"
                        z3="-0.1630"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.0802"
                        y3="-3.0665"
                        z3="0.0365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0741"
                        y3="0.3576"
                        z3="-0.0645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3036"
                        y3="-1.0181"
                        z3="0.0060"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2375"
                        y3="0.8452"
                        z3="-0.1093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5852"
                        y3="0.7776"
                        z3="-0.0448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8149"
                        y3="-0.5980"
                        z3="0.0257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2065"
                        y3="1.3056"
                        z3="-0.0925"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6824"
                        y3="-1.5462"
                        z3="0.0537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7784"
                        y3="-1.9061"
                        z3="0.0316"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3129"
                        y3="-0.0432"
                        z3="-0.0836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0839"
                        y3="-1.4159"
                        z3="-0.0133"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6672"
                        y3="1.6657"
                        z3="-0.0711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1265"
                        y3="-1.0857"
                        z3="0.0700"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7803"
                        y3="2.7844"
                        z3="0.1823"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9728"
                        y3="1.1755"
                        z3="-0.0267"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.2019"
                        y3="-0.1972"
                        z3="0.0437"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6444"
                        y3="4.2705"
                        z3="0.4526"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6591"
                        y3="0.4624"
                        z3="-0.1277"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.1924"
                        y3="-2.3324"
                        z3="0.0144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7431"
                        y3="2.8622"
                        z3="-0.3613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5183"
                        y3="2.7407"
                        z3="-0.1259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3347"
                        y3="-2.1508"
                        z3="0.1250"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1649"
                        y3="2.3814"
                        z3="1.1259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4733"
                        y3="2.7530"
                        z3="-0.6625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.8118"
                        y3="1.8651"
                        z3="-0.0471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.2193"
                        y3="-0.5761"
                        z3="0.0782"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.3784"
                        y3="-3.9430"
                        z3="0.1210"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3394"
                        y3="-3.7017"
                        z3="0.1375"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2670"
                        y3="4.8009"
                        z3="-0.4289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.9451"
                        y3="4.4586"
                        z3="1.2748"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.6128"
                        y3="4.7042"
                        z3="0.7220"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 18 H 12 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2181999999998</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/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16543.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=000104188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 16 17 17 18 18 19 19 19 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 13 9 19 25 14 32 33 23 24 8 9 12 13 14 15 11 12 17 13 18 16 16 23 24 20 26 21 27 22 28 29 21 30 31 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2245 1.2245 1.418 1.4261 1.0124 1.4183 1.0105 1.0098 1.1521 1.1522 1.3965 1.4 1.4771 1.4772 1.4 1.3951 1.3964 1.4771 1.4 1.4773 1.4 1.3952 1.3934 1.4387 1.4386 1.3953 1.0866 1.3952 1.0867 1.5166 1.0958 1.0931 1.3935 1.0862 1.0862 1.0958 1.0956 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 9 19 14 14 32 8 8 9 7 7 13 3 3 7 11 11 12 10 10 13 1 1 7 2 2 8 4 4 8 9 9 16 14 14 15 10 10 20 11 11 21 3 3 3 22 22 28 17 17 21 18 18 20 19 19 19 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">19 25 25 32 33 33 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 23 23 15 24 24 20 26 26 21 27 27 22 28 29 28 29 29 21 30 30 20 31 31 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">122.6354 117.8352 118.845 121.1832 120.4886 118.328 119.9122 120.4782 119.6096 120.4765 119.9182 119.6053 121.7844 118.2308 119.9848 120.4831 119.914 119.603 120.4729 119.924 119.6031 122.5895 118.363 119.0475 122.596 118.3621 119.0418 121.7771 118.2409 119.982 120.103 119.7962 120.1007 120.0998 119.7717 120.1285 119.9797 121.5058 118.5144 119.9775 121.5025 118.5201 110.1465 112.8792 110.7164 103.7897 102.8675 115.622 120.1016 119.9409 119.9574 120.1033 119.9478 119.9489 111.2099 111.0495 110.6583 107.5028 108.111 108.1746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">23 24 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">15 16 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">6 5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9949</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0026</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9994</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9955</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">19 19 25 25 9 9 9 25 25 25 32 32 33 33 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 3 3 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 4 4 8 8 9 9 23 23 10 10 26 26 11 11 27 27 3 3 3 28 28 28 29 29 29 17 17 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 9 9 9 19 19 19 19 19 19 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 15 7 15 22 28 29 22 28 29 8 16 8 16 13 14 13 14 3 15 3 15 1 10 1 10 2 11 2 11 4 16 4 16 16 23 16 23 13 18 13 18 1 7 1 7 20 26 20 26 2 8 2 8 21 27 21 27 15 24 15 24 14 24 14 24 21 30 21 30 20 31 20 31 34 35 36 34 35 36 34 35 36 18 31 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">160.0191 -20.0 -10.3809 169.6 -160.9022 -45.41 85.9966 9.4052 124.8974 -103.696 -179.9457 0.0812 -0.1109 179.916 -179.9933 -0.0046 -0.0024 179.9864 179.9863 0.0058 -0.0047 -179.9852 -179.9627 0.0026 0.0283 179.9936 179.8983 0.002 -0.0904 -179.9868 -179.9715 0.0011 0.0174 179.99 -179.9848 0.1164 -0.0036 -179.9023 0.0022 -179.9826 179.9805 -0.0043 179.9643 -0.0025 -0.0141 -179.9809 0.0078 -179.9886 179.9862 -0.0102 -179.9027 -0.0019 0.0822 179.983 -0.0015 179.9961 -179.9864 0.0112 179.9746 -0.0789 0.001 179.9475 0.0002 -179.9461 179.8986 -0.0477 -0.0054 179.9976 179.9911 -0.0059 0.0039 -179.9934 -179.9938 0.0089 -59.1957 60.4756 -179.373 179.7091 -60.6195 59.5319 58.8586 178.5299 -61.3187 -0.0004 179.9969 179.9966 -0.0061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 74460 LenC2= 12278 LenP2D= 39554.</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= 264 RedAO= T EigKep= 5.98D-05 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 19 out of a maximum of 199</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="102">0.00106 0.00511 0.00608 0.01165 0.01343 0.01438 0.01510 0.01608 0.01654 0.01754 0.01808 0.01835 0.01885 0.01946 0.01989 0.02083 0.02115 0.02119 0.02120 0.02149 0.02156 0.02160 0.02166 0.02654 0.03762 0.03956 0.04776 0.05485 0.05608 0.05774 0.06461 0.06880 0.08195 0.08443 0.08738 0.09078 0.12707 0.13937 0.15291 0.16000 0.16000 0.16001 0.16008 0.16020 0.16024 0.16060 0.16376 0.21720 0.22000 0.22414 0.22580 0.23635 0.24522 0.24792 0.24989 0.25001 0.25002 0.25014 0.25044 0.25337 0.25803 0.29432 0.30517 0.32190 0.33251 0.34004 0.34166 0.34253 0.34290 0.34315 0.34867 0.35204 0.35218 0.35253 0.35295 0.37410 0.37880 0.38805 0.39778 0.40340 0.40528 0.41892 0.42216 0.42478 0.42732 0.44079 0.44711 0.45543 0.45612 0.45858 0.45887 0.46051 0.46327 0.46443 0.47419 0.62431 0.77692 0.77769 0.92644 1.05245 1.22838 1.33138</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.68539359D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080423 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.45641 2.44642 2.58459 2.78841 1.98606 2.58542 1.92786 1.95956 2.26206 2.26200 2.72181 2.75997 2.78785 2.79502 2.72248 2.74255 2.68769 2.79773 2.68194 2.79458 2.68114 2.72630 2.67921 2.71397 2.70982 2.65860 2.06685 2.65835 2.06718 2.90700 2.09084 2.09071 2.68497 2.06954 2.06943 2.08762 2.08768 2.08484 2.26415 1.95470 2.06433 2.10779 2.02242 2.15297 2.11418 2.08514 2.08387 2.11356 2.10138 2.06824 2.07791 2.15352 2.05176 2.11002 2.08843 2.08474 2.10083 2.09291 2.08945 2.13110 2.06829 2.08379 2.12705 2.08311 2.07302 2.13059 2.09040 2.06219 2.10549 2.14952 2.02817 2.13137 2.05031 2.10150 2.09672 2.06260 2.12387 2.09585 2.06214 2.12519 1.90609 1.92820 1.92833 1.91616 1.91635 1.86850 2.09728 2.09371 2.09220 2.09519 2.09506 2.09293 1.94092 1.94076 1.91655 1.89105 1.88649 1.88635 3.06494 3.20314 3.14218 3.14140 3.13739 -0.00431 -0.00227 3.13922 -3.13570 -1.02644 1.03792 0.00386 2.11311 -2.10572 3.14081 0.00001 -0.00042 -3.14122 -3.14129 0.00018 0.00012 -3.14159 -3.13983 0.00187 0.00195 -3.13955 3.14115 -0.00086 -0.00061 3.14055 -3.14065 0.00082 0.00106 -3.14066 3.14068 -0.00169 -0.00104 3.13978 3.13929 -0.00336 -0.00241 3.13813 0.00029 -3.14134 3.14155 -0.00009 -3.14134 0.00066 0.00059 -3.14060 0.00007 -3.14150 3.14133 -0.00025 3.14045 -0.00102 -0.00110 3.14061 0.00004 3.14157 3.14159 -0.00006 -3.14119 0.00076 0.00116 -3.14007 0.00094 -3.14103 -3.13968 0.00155 0.00000 -3.14155 3.14157 0.00002 0.00003 -3.14158 -3.14150 0.00007 -1.05613 1.05295 3.13986 3.11047 -1.06364 1.02328 1.06073 -3.11338 -1.02646 -0.00005 3.14156 3.14150 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">0.00013 0.00008 -0.00002 -0.00007 0.00005 0.00000 0.00001 0.00000 0.00006 0.00007 0.00005 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">0.00010 0.00006 -0.00001 -0.00010 0.00010 0.00001 0.00000 0.00004 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00011 0.00013 -0.00003 -0.00003 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00007 -0.00010 -0.00011 0.00013 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00008 0.00007 -0.00011 -0.00007 -0.00004 -0.00009 -0.00002 0.00005 0.00024 0.00018 0.00013 -0.00033 -0.00039 0.00033 0.00020 0.00041 0.00087 0.00075 0.00096 -0.00015 0.00004 0.00003 0.00021 0.00009 0.00000 -0.00012 -0.00022 0.00021 0.00027 0.00043 0.00048 -0.00003 -0.00006 -0.00024 -0.00027 0.00011 0.00026 0.00020 0.00035 -0.00002 -0.00021 -0.00011 -0.00030 -0.00027 -0.00048 -0.00032 -0.00054 0.00003 0.00002 0.00002 0.00001 0.00008 0.00011 0.00008 0.00011 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00021 -0.00005 -0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00007 0.00015 0.00025 0.00012 0.00002 0.00032 0.00022 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00029 0.00025 0.00029 0.00035 0.00031 0.00035 0.00032 0.00027 0.00032 0.00000 0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">0.00013 0.00009 -0.00006 -0.00012 0.00012 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00007 -0.00004 -0.00012 -0.00008 -0.00004 0.00005 -0.00001 -0.00011 -0.00004 -0.00006 -0.00004 0.00006 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00008 0.00009 0.00001 -0.00010 0.00009 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00005 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00005 -0.00004 0.00001 0.00001 -0.00023 0.00042 -0.00010 0.00003 0.00111 0.00131 0.00045 0.00066 -0.00152 -0.00160 -0.00151 -0.00083 -0.00091 -0.00082 0.00049 -0.00010 0.00005 -0.00054 -0.00034 -0.00001 -0.00003 0.00030 -0.00034 -0.00054 -0.00065 -0.00084 -0.00001 0.00003 0.00029 0.00033 -0.00013 -0.00003 -0.00045 -0.00035 -0.00012 0.00046 0.00021 0.00078 0.00043 0.00094 0.00063 0.00114 -0.00009 -0.00016 0.00014 0.00008 0.00007 0.00003 -0.00017 -0.00020 -0.00012 -0.00006 0.00011 0.00018 0.00018 0.00009 0.00025 0.00016 0.00003 -0.00001 -0.00004 -0.00007 0.00019 -0.00007 -0.00037 -0.00064 -0.00019 0.00009 -0.00066 -0.00039 0.00007 0.00004 0.00000 -0.00003 -0.00008 -0.00002 -0.00005 0.00002 0.00036 0.00036 0.00038 0.00042 0.00041 0.00043 0.00039 0.00038 0.00040 0.00004 -0.00003 0.00007 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">0.00024 0.00014 -0.00007 -0.00021 0.00022 0.00000 0.00001 0.00006 0.00003 0.00003 0.00014 -0.00004 -0.00014 -0.00007 -0.00006 0.00010 0.00003 -0.00012 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00007 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00007 0.00005 0.00002 -0.00003 -0.00019 0.00022 -0.00002 -0.00013 0.00015 0.00003 -0.00001 -0.00002 -0.00005 -0.00003 0.00008 -0.00007 0.00009 -0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00008 0.00001 0.00007 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00005 0.00007 0.00003 0.00005 -0.00008 -0.00002 0.00007 -0.00004 -0.00001 0.00007 -0.00006 0.00002 -0.00002 0.00011 -0.00016 -0.00014 0.00020 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00007 0.00015 0.00002 -0.00016 -0.00005 -0.00003 -0.00032 0.00040 -0.00005 0.00027 0.00129 0.00144 0.00012 0.00027 -0.00119 -0.00139 -0.00109 0.00004 -0.00016 0.00014 0.00034 -0.00006 0.00007 -0.00032 -0.00025 -0.00001 -0.00015 0.00008 -0.00013 -0.00027 -0.00022 -0.00036 -0.00004 -0.00003 0.00005 0.00006 -0.00001 0.00023 -0.00024 0.00000 -0.00014 0.00026 0.00009 0.00048 0.00016 0.00046 0.00031 0.00060 -0.00006 -0.00014 0.00017 0.00009 0.00015 0.00014 -0.00009 -0.00009 -0.00014 -0.00008 0.00009 0.00015 0.00012 -0.00012 0.00020 -0.00004 0.00002 0.00000 -0.00006 -0.00008 0.00016 0.00000 -0.00022 -0.00039 -0.00007 0.00010 -0.00034 -0.00017 0.00007 0.00004 0.00001 -0.00003 -0.00009 -0.00003 -0.00007 -0.00001 0.00066 0.00060 0.00067 0.00077 0.00072 0.00079 0.00071 0.00066 0.00072 0.00004 -0.00002 0.00008 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.45665 2.44656 2.58452 2.78820 1.98628 2.58543 1.92787 1.95962 2.26209 2.26204 2.72196 2.75993 2.78771 2.79495 2.72242 2.74265 2.68772 2.79761 2.68190 2.79455 2.68112 2.72636 2.67919 2.71396 2.70984 2.65861 2.06685 2.65837 2.06718 2.90708 2.09080 2.09071 2.68500 2.06955 2.06944 2.08768 2.08774 2.08486 2.26412 1.95452 2.06455 2.10778 2.02229 2.15312 2.11420 2.08513 2.08385 2.11352 2.10135 2.06832 2.07784 2.15361 2.05174 2.10999 2.08846 2.08474 2.10084 2.09290 2.08944 2.13103 2.06830 2.08386 2.12706 2.08309 2.07303 2.13055 2.09043 2.06220 2.10547 2.14947 2.02824 2.13140 2.05036 2.10142 2.09670 2.06267 2.12382 2.09584 2.06221 2.12513 1.90610 1.92818 1.92844 1.91601 1.91621 1.86870 2.09727 2.09374 2.09217 2.09520 2.09510 2.09289 1.94099 1.94091 1.91657 1.89090 1.88644 1.88632 3.06462 3.20354 3.14212 3.14168 3.13868 -0.00287 -0.00215 3.13949 -3.13689 -1.02783 1.03682 0.00390 2.11295 -2.10558 3.14114 -0.00006 -0.00034 -3.14154 -3.14154 0.00017 -0.00003 -3.14151 -3.13995 0.00160 0.00173 -3.13991 3.14112 -0.00089 -0.00056 3.14061 -3.14067 0.00105 0.00082 -3.14065 3.14054 -0.00144 -0.00094 3.14026 3.13945 -0.00290 -0.00210 3.13873 0.00023 -3.14149 -3.14147 0.00000 -3.14120 0.00080 0.00050 -3.14069 -0.00007 -3.14158 3.14142 -0.00009 3.14057 -0.00114 -0.00090 3.14057 0.00006 3.14158 3.14153 -0.00014 -3.14103 0.00076 0.00094 -3.14046 0.00087 -3.14092 -3.14002 0.00137 0.00007 -3.14152 3.14158 -0.00001 -0.00006 3.14157 -3.14157 0.00006 -1.05547 1.05355 3.14053 3.11124 -1.06292 1.02406 1.06144 -3.11272 -1.02574 -0.00001 3.14155 3.14158 -0.00005</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">0.000128 0.000019 0.004872 0.000804</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.215833e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 16 17 17 18 18 19 19 19 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 13 9 19 25 14 32 33 23 24 8 9 12 13 14 15 11 12 17 13 18 16 16 23 24 20 26 21 27 22 28 29 21 30 31 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2999 1.2946 1.3677 1.4756 1.051 1.3681 1.0202 1.037 1.197 1.197 1.4403 1.4605 1.4753 1.4791 1.4407 1.4513 1.4223 1.4805 1.4192 1.4788 1.4188 1.4427 1.4178 1.4362 1.434 1.4069 1.0937 1.4067 1.0939 1.5383 1.1064 1.1064 1.4208 1.0952 1.0951 1.1047 1.1048 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 9 19 14 14 32 8 8 9 7 7 13 3 3 7 11 11 12 10 10 13 1 1 7 2 2 8 4 4 8 9 9 16 14 14 15 10 10 20 11 11 21 3 3 3 22 22 28 17 17 21 18 18 20 19 19 19 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">19 25 25 32 33 33 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 23 23 15 24 24 20 26 26 21 27 27 22 28 29 28 29 29 21 30 30 20 31 31 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">129.7262 111.9961 118.2776 120.7676 115.8763 123.3561 121.1333 119.4697 119.397 121.0983 120.4 118.5017 119.0554 123.3875 117.5571 120.8955 119.658 119.4465 120.3686 119.9149 119.7165 122.1032 118.5045 119.3924 121.871 119.3534 118.7755 122.0741 119.771 118.1549 120.6357 123.1585 116.2057 122.1187 117.474 120.4073 120.1331 118.1784 121.6886 120.0834 118.1521 121.7646 109.2107 110.478 110.4853 109.7881 109.7989 107.0571 120.1652 119.9607 119.8741 120.0455 120.0384 119.9162 111.2067 111.1973 109.8105 108.3494 108.0881 108.0799</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">23 24 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">15 16 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.6081</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.5264</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0334</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 19 25 25 9 9 9 25 25 25 32 32 33 33 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 3 3 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 4 4 8 8 9 9 23 23 10 10 26 26 11 11 27 27 3 3 3 28 28 28 29 29 29 17 17 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 9 9 9 19 19 19 19 19 19 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 15 7 15 22 28 29 22 28 29 8 16 8 16 13 14 13 14 3 15 3 15 1 10 1 10 2 11 2 11 4 16 4 16 16 23 16 23 13 18 13 18 1 7 1 7 20 26 20 26 2 8 2 8 21 27 21 27 15 24 15 24 14 24 14 24 21 30 21 30 20 31 20 31 34 35 36 34 35 36 34 35 36 18 31 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">179.7591 -0.247 -0.1299 179.864 -179.6622 -58.8107 59.4683 0.2209 121.0724 -120.6486 179.955 0.0003 -0.024 -179.9786 -179.9826 0.0103 0.0071 -180.0 -179.8987 0.107 0.1116 -179.8827 179.9749 -0.0494 -0.0352 179.9405 -179.9462 0.0467 0.0608 -179.9463 179.9476 -0.0971 -0.0593 179.896 179.8678 -0.1924 -0.1382 179.8016 0.0168 -179.9857 -180.0026 -0.0051 -179.9856 0.0378 0.0337 -179.9428 0.0039 -179.995 179.9848 -0.014 179.9344 -0.0586 -0.0631 179.9438 0.0022 179.9989 179.9997 -0.0036 -179.9772 0.0435 0.0664 -179.9129 0.0537 -179.9676 -179.8902 0.0885 0.0001 -179.9978 179.9989 0.001 0.0018 180.0004 -179.9947 0.0039 -60.5117 60.3295 179.9008 178.2169 -60.9419 58.6293 60.7755 -178.3833 -58.812 -0.003 179.9984 179.9949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0499"
                                 y3="2.5185"
                                 z3="-0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.9282"
                                 y3="-2.7443"
                                 z3="0.1140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.5161"
                                 y3="2.2337"
                                 z3="-0.1815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5908"
                                 y3="-3.3102"
                                 z3="0.1022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.7372"
                                 y3="0.8672"
                                 z3="-0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.0802"
                                 y3="-3.0665"
                                 z3="0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0741"
                                 y3="0.3576"
                                 z3="-0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3036"
                                 y3="-1.0181"
                                 z3="0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2375"
                                 y3="0.8452"
                                 z3="-0.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5852"
                                 y3="0.7776"
                                 z3="-0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8149"
                                 y3="-0.5980"
                                 z3="0.0257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2065"
                                 y3="1.3056"
                                 z3="-0.0925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6824"
                                 y3="-1.5462"
                                 z3="0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7784"
                                 y3="-1.9061"
                                 z3="0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3129"
                                 y3="-0.0432"
                                 z3="-0.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0839"
                                 y3="-1.4159"
                                 z3="-0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6672"
                                 y3="1.6657"
                                 z3="-0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1265"
                                 y3="-1.0857"
                                 z3="0.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7803"
                                 y3="2.7844"
                                 z3="0.1823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.9728"
                                 y3="1.1755"
                                 z3="-0.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.2019"
                                 y3="-0.1972"
                                 z3="0.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.6444"
                                 y3="4.2705"
                                 z3="0.4526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.6591"
                                 y3="0.4624"
                                 z3="-0.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.1924"
                                 y3="-2.3324"
                                 z3="0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7431"
                                 y3="2.8622"
                                 z3="-0.3613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5183"
                                 y3="2.7407"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.3347"
                                 y3="-2.1508"
                                 z3="0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.1649"
                                 y3="2.3814"
                                 z3="1.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4733"
                                 y3="2.7530"
                                 z3="-0.6625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.8118"
                                 y3="1.8651"
                                 z3="-0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.2193"
                                 y3="-0.5761"
                                 z3="0.0782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.3784"
                                 y3="-3.9430"
                                 z3="0.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.3394"
                                 y3="-3.7017"
                                 z3="0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.2670"
                                 y3="4.8009"
                                 z3="-0.4289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.9451"
                                 y3="4.4586"
                                 z3="1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.6128"
                                 y3="4.7042"
                                 z3="0.7220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2181999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.342342 0.000000 2.581897 6.060611 0.000000 6.060659 2.581810 5.627743 0.000000 6.018088 7.585988 3.499021 5.891828 0.000000 7.585952 6.017532 5.891880 3.498517 3.993175 0.000000 2.372718 3.618195 2.462149 3.731305 4.839215 5.384503 0.000000 3.618051 2.372921 3.731041 2.462301 5.384476 4.838861 1.396492 0.000000 2.834464 4.791245 1.418014 4.210737 3.500181 4.837727 1.400020 2.420779 0.000000 2.323776 3.586174 4.354259 5.178677 7.323902 7.694886 2.546058 2.903931 3.823842 0.000000 3.586127 2.323927 5.178708 4.354386 7.695234 7.323661 2.904013 2.546272 4.303835 1.396427 0.000000 1.224543 4.118881 2.877819 4.957197 5.960263 6.861567 1.477098 2.494897 2.487044 1.477116 2.494918 0.000000 4.118887 1.224540 4.957153 2.877757 6.861685 5.959796 2.495006 1.477246 3.777721 2.494954 1.477303 2.894930 0.000000 4.791079 2.834617 4.210411 1.418335 4.837474 3.499776 2.420812 1.399973 2.792898 4.303706 3.823999 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.4531 1.7294 0.3439</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7311</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.4142 -133.6098 -138.2402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5448 1.5521 0.3833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.9928 6.8116 2.1812 7.5448 1.5521 0.3833</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-319.8024 -13.6690 -3.2020 -11.3880 57.1879 6.3787 10.6172 -5.6745 0.2448 3.8061</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7249.0740 -3356.4948 -171.9848 68.6238 15.9105 59.6161 -20.2715 -7.4826 -6.9895 -1848.9085 -1250.1082 -623.0949 8.4810 4.8300 -15.2547</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.984163"
                                 y3="2.588724"
                                 z3="0.098681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.949408"
                                 y3="-2.847572"
                                 z3="-0.050998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.534291"
                                 y3="2.212046"
                                 z3="0.119039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.565336"
                                 y3="-3.361693"
                                 z3="-0.035427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.973384"
                                 y3="0.473642"
                                 z3="0.099599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.040133"
                                 y3="-3.306046"
                                 z3="-0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.038895"
                                 y3="0.35073"
                                 z3="0.051655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.306031"
                                 y3="-1.064059"
                                 z3="0.012419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.32954"
                                 y3="0.860318"
                                 z3="0.080001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.553406"
                                 y3="0.785523"
                                 z3="0.033131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.811275"
                                 y3="-0.612628"
                                 z3="-0.005834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.166307"
                                 y3="1.302161"
                                 z3="0.063208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.692156"
                                 y3="-1.579263"
                                 z3="-0.016653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.779717"
                                 y3="-2.010925"
                                 z3="0.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.40804"
                                 y3="-0.11069"
                                 z3="0.064766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.128715"
                                 y3="-1.500159"
                                 z3="0.026735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.638837"
                                 y3="1.699815"
                                 z3="0.042975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.148856"
                                 y3="-1.084911"
                                 z3="-0.034479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.797426"
                                 y3="2.973801"
                                 z3="0.157927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.962745"
                                 y3="1.224705"
                                 z3="0.014402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.219286"
                                 y3="-0.172229"
                                 z3="-0.024429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.480012"
                                 y3="4.478374"
                                 z3="0.201923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.796244"
                                 y3="0.256806"
                                 z3="0.085266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.198156"
                                 y3="-2.455344"
                                 z3="0.012523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.629807"
                                 y3="2.747258"
                                 z3="0.121883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.412829"
                                 y3="2.769513"
                                 z3="0.07306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.314005"
                                 y3="-2.165869"
                                 z3="-0.0642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.393093"
                                 y3="2.690518"
                                 z3="1.046241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.414051"
                                 y3="2.746765"
                                 z3="-0.73216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.798201"
                                 y3="1.932742"
                                 z3="0.022053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.251406"
                                 y3="-0.53757"
                                 z3="-0.046549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.349277"
                                 y3="-4.014481"
                                 z3="-0.043945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.426989"
                                 y3="-3.662108"
                                 z3="-0.053181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.911987"
                                 y3="4.793249"
                                 z3="-0.691725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.888293"
                                 y3="4.735737"
                                 z3="1.098649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.41839"
                                 y3="5.057719"
                                 z3="0.233037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2181999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.523351 0.000000 2.546549 6.145307 0.000000 6.150316 2.566808 5.659443 0.000000 6.321862 7.679725 3.853542 5.844562 0.000000 7.746087 6.007268 6.061606 3.475410 3.894506 0.000000 2.429889 3.726893 2.438022 3.762281 5.014015 5.478438 0.000000 3.716198 2.426031 3.759124 2.457782 5.499486 4.890383 1.440322 0.000000 2.888071 4.951475 1.367704 4.292168 3.664356 4.971169 1.460512 2.526438 0.000000 2.391307 3.683921 4.330313 5.189475 7.533542 7.759954 2.551892 2.910683 3.883949 0.000000 3.687535 2.395794 5.184430 4.354278 7.860789 7.361815 2.935550 2.545656 4.395825 1.422266 0.000000 1.299877 4.224520 2.850305 4.975927 6.195448 6.953183 1.475267 2.518263 2.534711 1.480494 2.525292 0.000000 4.229263 1.294591 4.980200 2.876400 6.975482 5.986748 2.542206 1.479061 3.884783 2.517230 1.478827 2.930102 0.000000 4.927238 2.854952 4.291493 1.368146 4.875421 3.508227 2.500031 1.440676 2.924493 4.350965 3.853634 3.842847 2.509339 0.000000 4.335323 5.146968 2.482233 3.738264 2.631282 3.588648 2.490094 2.877123 1.451293 5.041839 5.243870 3.843449 4.356023 2.503290 0.000000 5.139470 4.295655 3.760628 2.431733 3.463140 2.629740 2.850428 2.473536 2.492663 5.210244 5.019190 4.325679 3.821936 1.442694 1.417778 0.000000 2.800099 4.851981 5.198982 6.580279 8.699256 9.166634 3.844436 4.329841 5.038937 1.419220 2.456549 2.504385 3.813853 5.770183 6.312141 6.595813 0.000000 4.850629 2.818655 6.572035 5.235203 9.255394 8.484933 4.354339 3.843167 5.814623 2.459381 1.418801 3.821420 2.506008 5.014933 6.629618 6.291588 2.832104 0.000000 3.801606 7.514283 1.475565 6.719977 3.314965 6.403604 3.864778 5.094794 2.574407 5.782347 6.659340 4.302851 6.396656 5.379909 3.110367 4.525561 6.562144 8.047421 0.000000 4.206752 5.066351 6.572463 7.183120 9.964839 10.078679 5.000952 5.188779 6.303168 2.449111 2.829315 3.797542 4.308127 6.591310 7.490947 7.596963 1.406868 2.449312 7.956142 0.000000 5.057102 4.224958 7.163529 6.605653 10.213865 9.775387 5.207276 4.993675 6.630549 2.833287 2.448023 4.313715 3.797427 6.274509 7.628095 7.467204 2.450900 1.406737 8.613850 1.420825 0.000000 3.947397 8.564649 2.457133 8.073968 4.718608 7.941818 4.837863 6.206167 3.798523 6.245072 7.345691 4.837687 7.358649 6.711376 4.591677 5.991407 6.722050 8.657246 1.538320 8.125033 8.997695 0.000000 5.318864 6.532094 2.990073 4.852511 1.197030 3.572239 3.836436 4.310296 2.539465 6.371838 6.665097 5.071505 5.788270 3.774814 1.436170 2.423016 7.573935 8.058484 2.895682 8.812590 9.026399 4.423541 0.000000 6.553002 5.162877 4.956240 2.784872 3.426072 1.197001 4.284166 3.770279 3.806559 6.601826 6.285634 5.759336 4.968251 2.458963 2.474756 1.433975 8.000671 7.473880 5.445855 8.952266 8.721658 6.973381 2.778265 0.000000 1.621903 6.163145 1.050977 6.111316 4.902702 6.948956 2.489064 3.926055 2.012939 3.740203 4.811048 2.306030 4.912177 4.762091 3.366488 4.505145 4.395985 6.127445 2.179723 5.797099 6.538860 2.535040 4.028649 5.803055 0.000000 2.435520 5.805914 4.978642 7.309532 8.694843 9.615851 4.151434 4.934789 5.112253 2.162503 3.436127 2.683297 4.677672 6.358875 6.494471 6.995781 1.093727 3.925543 6.214193 2.189090 3.453496 6.136968 7.634433 8.426619 4.042992 0.000000 5.806938 2.460937 7.307686 5.023822 9.656575 8.431820 4.962183 4.157368 6.405326 3.438008 2.161982 4.685239 2.687092 5.096489 7.030383 6.477660 3.925666 1.093905 8.777129 3.452975 2.189913 9.506600 8.465686 7.518128 6.972426 5.018860 0.000000 4.479799 7.772817 2.131615 6.767235 2.882359 6.121666 4.271106 5.371141 2.922585 6.325839 7.107166 4.866417 6.724621 5.479676 3.127361 4.494421 7.171894 8.503106 1.106422 8.545954 9.138639 2.177847 2.647443 5.252282 2.914345 6.875601 9.176978 0.000000 4.478790 7.779928 2.131657 6.775978 2.879311 6.128838 4.275300 5.377341 2.926342 6.327929 7.111101 4.868180 6.730514 5.487453 3.132443 4.501597 7.172180 8.506824 1.106357 8.546621 9.140892 2.177937 2.648424 5.259572 2.912285 6.874241 9.181666 1.779413 0.000000 4.859131 6.137585 7.338451 8.278222 10.870236 11.146222 5.972709 6.256584 7.208200 3.441647 3.924464 4.674802 5.403266 7.669549 8.456940 8.638335 2.171992 3.439442 8.659508 1.095154 2.183622 8.662644 9.739925 10.009487 6.480177 2.528397 4.359919 9.279174 9.278851 0.000000 6.126880 4.882962 8.258625 7.378602 11.271194 10.657499 6.276465 5.968932 7.709789 3.928375 3.441191 5.408779 4.676834 7.183987 8.670676 8.435542 3.440846 2.172658 9.708393 2.184027 1.095096 10.072690 10.079865 9.642384 7.626897 4.359888 2.530848 10.228934 10.231226 2.512477 0.000000 7.004827 3.499007 6.231406 1.020181 5.770442 2.782877 4.581618 3.383521 4.876414 6.186834 5.374407 5.882714 3.896325 2.083414 4.046280 2.633312 7.585645 6.229923 7.139605 8.203298 7.609816 8.571324 4.924250 2.419184 6.801930 8.289386 5.957394 7.093849 7.102913 9.298401 8.358188 0.000000 6.277452 1.726625 6.195318 1.036954 6.803807 4.481590 4.032924 2.601691 4.853398 4.930570 3.871226 5.020369 2.437258 2.045832 4.545753 3.348437 6.251034 4.527095 7.380834 6.667728 5.928423 8.647727 5.763051 3.821292 6.498264 7.092033 4.165062 7.493838 7.502550 7.756154 6.609585 1.810904 0.000000 3.724561 8.585047 2.731776 8.291397 5.353256 8.402634 4.908617 6.302656 4.050031 6.043758 7.211320 4.715242 7.352174 6.932388 4.986678 6.337991 6.396933 8.468680 2.194607 7.777856 8.715291 1.104719 4.973274 7.395423 2.547944 5.747526 9.358743 3.104139 2.538883 8.254634 9.771124 8.849427 8.796113 0.000000 3.722984 8.576492 2.730197 8.282797 5.355497 8.397058 4.902911 6.295442 4.045828 6.038891 7.204917 4.710857 7.344572 6.924760 4.982660 6.331920 6.393781 8.462334 2.194516 7.774295 8.710173 1.104755 4.972730 7.389659 2.547923 5.746283 9.351625 2.539703 3.104160 8.252154 9.765959 8.840949 8.786982 1.791454 0.000000 5.049402 9.559683 3.414774 8.893733 4.842476 8.390116 5.843069 7.169110 4.690937 7.345336 8.427254 5.928955 8.380307 7.548668 5.268925 6.686672 7.817678 9.750214 2.175765 9.218634 10.100895 1.103250 4.818026 7.519524 3.623090 7.206040 10.585769 2.503114 2.504422 9.734246 11.175436 9.309283 9.534371 1.787283 1.787218 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3576031 0.1893574 0.1239976</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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 74460 LenC2= 12214 LenP2D= 39166.</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= 264 RedAO= T EigKep= 7.58D-05 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 253 253 254 254 254 MxSgAt= 36 MxSgA2= 36.</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">-1060.81568782919</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.84319656776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027508738572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.63748848444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.205708083320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.86040312785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222914643402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.09847976531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238076637461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.14187009020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043390324889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16069129218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018821201979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16430759566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003616303479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16455459789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247002234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16458326796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028670069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16459573782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012469863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465370102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057963197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465159086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002110163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465418253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002591671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465414521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465435280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465438099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465438290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465438294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465438297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16465438299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1061.16465438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.057863937010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.280278638916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.257277522143e+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=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</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=  34980 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">-2.14543324e+00 6.80401085e-01 1.35306541e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013837927 0.083818494 -0.007417826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013386374 -0.082442403 0.004410804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013483269 -0.044124772 0.001614761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011366022 0.028312024 -0.001481524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095998549 0.019689568 -0.005409313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075309667 -0.064033465 0.001990731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019770031 0.012090661 -0.003685331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020970637 -0.006735940 -0.000624802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007808283 0.068271457 -0.004910702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006575565 0.004844677 0.001383627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004559265 -0.006659174 0.000258234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012262203 -0.064547465 0.003814724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008408191 0.062405124 -0.003396913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014551048 -0.071241177 0.003968862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028670138 -0.002201068 0.003270456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029596862 -0.006111629 0.000787402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006405583 0.011274505 -0.000529468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009648421 -0.008616435 0.000415232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010328802 0.038705410 0.000270519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004091520 0.011909398 -0.000570135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007946995 -0.009952838 0.000647447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010315719 0.013762404 0.003766469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080812732 -0.049724132 -0.000075743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075833161 0.064859624 -0.002135281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014565702 0.002205012 0.002772652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585993 0.003743962 -0.000283058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004998260 -0.005691926 0.000189132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005095748 -0.009392866 -0.002819845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009560020 -0.007633726 0.002990486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004474816 0.004207276 -0.000113249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591156 -0.002532502 0.000214653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009963719 -0.000619782 -0.000123875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014230443 0.003278096 -0.000067414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443568 0.004657361 -0.005553291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003807385 0.002787251 0.005753769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004927751 0.001438995 0.000677813</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095998549</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027335629</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">-1061.21991268962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992855654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015866922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21991799853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010558007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992828250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010283964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992896498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000682486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992898992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992899298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992899326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992899330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21992899321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</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">-1061.21992899</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">1.056020678248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.214585551231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.225498518295e+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=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</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=  34980 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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.056020678248D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8967.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T22:44:14.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.228377 -0.225851 -0.393662 -0.672947 0.039941 0.044303 0.212740 0.193358 0.051328 0.276656 0.269586 -0.178057 -0.169420 -0.056458 0.180966 0.231321 -0.388749 -0.381758 -0.357722 -0.230302 -0.230232 -0.741276 -0.271541 -0.320992 0.377347 0.293151 0.293093 0.236240 0.251732 0.245872 0.245971 0.337518 0.383059 0.219667 0.227277 0.236217</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">24  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13249 0.85923 0.96315 0.89176 1.31946 1.04071 1.01804 0.44787 0.22876 0.40268 1.13249 0.85922 0.96532 0.88624 1.32299 1.04553 1.00644 0.45224 0.22572 0.39285 1.15915 0.83106 0.82105 0.76525 1.01897 0.96666 1.11874 0.18472 0.10099 0.43466 1.15909 0.83124 0.82154 0.77744 1.04539 0.95262 1.14321 0.26114 0.16075 0.49269 1.16046 0.82956 0.95358 0.78995 1.05300 0.82012 0.82173 0.15211 0.19156 0.22204 1.16048 0.82955 0.95560 0.78719 0.93466 0.93400 0.82088 0.16426 0.17965 0.22179 1.17424 0.81377 0.73671 0.53691 0.89173 0.90750 0.82567 -0.04229 -0.22571 0.25129 1.17424 0.81377 0.73994 0.50947 0.89960 0.90589 0.82391 -0.06922 -0.20792 0.24773 1.17436 0.81379 0.75923 0.37432 0.92376 0.86087 0.78571 0.03729 -0.00633 0.17957 1.17433 0.81371 0.75162 0.48217 0.91197 0.92464 0.77906 -0.06669 -0.27827 0.22562 1.17433 0.81371 0.75151 0.48490 0.92201 0.91487 0.78058 -0.05696 -0.30601 0.22679 1.17450 0.81363 0.77690 0.39558 0.93901 0.84671 0.71702 0.20983 0.09705 0.18825 1.17451 0.81363 0.77878 0.38951 0.93363 0.85640 0.71121 0.26665 0.06186 0.18680 1.17437 0.81377 0.76098 0.39380 0.92752 0.86653 0.77686 0.12402 0.02269 0.17875 1.17424 0.81388 0.74738 0.44914 0.87523 0.91780 0.84352 -0.07059 -0.21545 0.22305 1.17424 0.81383 0.74916 0.45020 0.88933 0.90313 0.84650 -0.05098 -0.24515 0.22584 1.17438 0.81396 0.75549 0.56408 0.91618 0.96468 0.72942 0.03933 0.21011 0.21598 1.17438 0.81396 0.75577 0.56251 0.91169 0.96945 0.72865 0.05167 0.19724 0.21461 1.17430 0.81431 0.73326 0.62486 0.81691 0.86177 0.96175 0.08208 0.03111 0.21227 1.17443 0.81410 0.75718 0.54202 0.93759 0.92560 0.73590 0.08326 0.01899 0.23758 1.17443 0.81411 0.75705 0.54252 0.94714 0.91569 0.73687 0.13903 -0.03758 0.23780 1.17421 0.81433 0.72232 0.71145 0.92913 0.85742 0.93171 0.23181 0.12865 0.22087 1.17453 0.81349 0.78116 0.33161 0.94350 0.80299 0.79830 0.14043 0.28688 0.21635 1.17454 0.81355 0.78057 0.34033 0.87621 0.87043 0.79863 0.21143 0.22526 0.21080 0.45689 0.14916 0.50995 0.19512 0.50988 0.19573 0.51282 0.24392 0.51284 0.24356 0.51486 0.24436 0.51481 0.24397 0.48843 0.16745 0.45595 0.14720 0.50907 0.26216 0.50904 0.26218 0.50857 0.25890</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.304141 -0.289046 -0.401233 -0.645109 0.005883 0.011944 0.130184 0.162587 0.097420 0.281849 0.294266 -0.158484 -0.172973 -0.039276 0.241809 0.243903 -0.383620 -0.379934 -0.312629 -0.226654 -0.227045 -0.721910 -0.289236 -0.301732 0.393941 0.294931 0.294384 0.243262 0.243600 0.240775 0.241220 0.344114 0.396851 0.228778 0.228788 0.232530</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">-1.90285964e+00 9.96294647e-01 1.17348615e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8366 2.5323 0.0298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4595</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.7060 -133.1680 -139.8751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.4852 0.0769 0.4153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4563 8.0817 1.3746 10.4852 0.0769 0.4153</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-338.1133 20.2575 -17.6265 -4.1188 79.5368 -7.9468 8.0384 -1.4002 -4.9372 1.1133</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7442.0223 -3590.4047 -162.2902 184.2435 -47.1522 179.6038 -40.2943 -40.6027 -49.2826 -1900.5568 -1275.7888 -665.0648 -11.2465 -9.0544 4.3769</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">-1061.219929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.92E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.471E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0305337,6.0085398,1.0219939,7.7955087,0.0571717,0.3087805</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9028596 0.9962946 0.0117349</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.98416299"
                        y3="2.58872384"
                        z3="0.09868073">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038383 0.000124508 0.000001159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027854 -0.000070289 -0.000004328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000079415 0.000013964 0.000013784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001779 -0.000015485 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000061471 -0.000000405 -0.000006587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043356 -0.000053351 0.000010199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010510 0.000079423 -0.000005673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021814 -0.000081374 -0.000018357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023207 0.000039969 0.000008095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001522 0.000010646 -0.000012129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003162 -0.000001927 -0.000003376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032204 -0.000152678 -0.000000187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018547 0.000091161 0.000027089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000030779 0.000005404 -0.000016572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000050891 -0.000029711 0.000003012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000315 -0.000009858 0.000012268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000038175 -0.000007699 0.000009808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000039290 -0.000003720 0.000005950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013748 -0.000119257 -0.000028081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004363 0.000008781 -0.000000626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008989 0.000001055 -0.000001205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017664 0.000011260 0.000015487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000077572 0.000003182 0.000015137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000041113 0.000064228 -0.000015796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000048466 0.000011099 -0.000001353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005947 0.000003938 -0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009099 0.000005737 0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000027245 0.000011189 -0.000003978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004283 0.000020371 -0.000000711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001294 0.000001561 0.000000814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002363 0.000006826 0.000001310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006552 0.000000672 0.000003495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010518 0.000010103 0.000003351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000015098 0.000007937 -0.000011346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007628 0.000013099 0.000005020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008877 -0.000000361 -0.000009843</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94940783"
                        y3="-2.8475716"
                        z3="-0.05099755"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.53429091"
                        y3="2.21204554"
                        z3="0.11903892"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.56533627"
                        y3="-3.3616928"
                        z3="-0.03542704"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.97338404"
                        y3="0.47364155"
                        z3="0.09959875"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.04013328"
                        y3="-3.30604598"
                        z3="-0.00130441"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03889457"
                        y3="0.35072979"
                        z3="0.05165539"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.30603137"
                        y3="-1.06405879"
                        z3="0.01241915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32953976"
                        y3="0.86031806"
                        z3="0.08000134"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55340577"
                        y3="0.78552343"
                        z3="0.03313145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.81127461"
                        y3="-0.61262756"
                        z3="-0.00583363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16630689"
                        y3="1.30216054"
                        z3="0.06320761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6921556"
                        y3="-1.57926284"
                        z3="-0.0166531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77971693"
                        y3="-2.01092489"
                        z3="0.00051093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40803991"
                        y3="-0.11068968"
                        z3="0.06476639"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.12871504"
                        y3="-1.50015904"
                        z3="0.02673494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63883669"
                        y3="1.69981486"
                        z3="0.04297514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14885596"
                        y3="-1.08491062"
                        z3="-0.03447905"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.79742602"
                        y3="2.97380066"
                        z3="0.15792653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.96274493"
                        y3="1.22470504"
                        z3="0.01440233"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.21928572"
                        y3="-0.17222854"
                        z3="-0.02442888"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.48001183"
                        y3="4.47837397"
                        z3="0.20192263"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.79624415"
                        y3="0.25680619"
                        z3="0.08526587"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.19815633"
                        y3="-2.45534367"
                        z3="0.01252283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6298069"
                        y3="2.74725793"
                        z3="0.12188332"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41282856"
                        y3="2.76951321"
                        z3="0.07305989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.31400486"
                        y3="-2.1658693"
                        z3="-0.06419983"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39309299"
                        y3="2.69051786"
                        z3="1.04624067"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.41405119"
                        y3="2.74676524"
                        z3="-0.73215975"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.79820136"
                        y3="1.93274187"
                        z3="0.02205275"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.25140581"
                        y3="-0.53757011"
                        z3="-0.04654861"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.34927738"
                        y3="-4.01448082"
                        z3="-0.04394539"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42698895"
                        y3="-3.66210809"
                        z3="-0.05318085"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.91198654"
                        y3="4.79324852"
                        z3="-0.69172519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.88829347"
                        y3="4.73573737"
                        z3="1.09864875"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.41838953"
                        y3="5.05771885"
                        z3="0.23303695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2181999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H12N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.98416"
                        y3="2.58872"
                        z3="0.09868"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94941"
                        y3="-2.84757"
                        z3="-0.0510"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.53429"
                        y3="2.21205"
                        z3="0.11904"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.56534"
                        y3="-3.36169"
                        z3="-0.03543"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.97338"
                        y3="0.47364"
                        z3="0.0996"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.04013"
                        y3="-3.30605"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0389"
                        y3="0.35073"
                        z3="0.05166"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.30603"
                        y3="-1.06406"
                        z3="0.01242"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32954"
                        y3="0.86032"
                        z3="0.0800"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55341"
                        y3="0.78552"
                        z3="0.03313"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.81128"
                        y3="-0.61263"
                        z3="-0.00583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16631"
                        y3="1.30216"
                        z3="0.06321"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69216"
                        y3="-1.57926"
                        z3="-0.01665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77972"
                        y3="-2.01092"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40804"
                        y3="-0.11069"
                        z3="0.06477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.12872"
                        y3="-1.50016"
                        z3="0.02674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63884"
                        y3="1.69982"
                        z3="0.04298"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14886"
                        y3="-1.08491"
                        z3="-0.03448"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.79743"
                        y3="2.9738"
                        z3="0.15793"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.96274"
                        y3="1.22471"
                        z3="0.0144"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.21929"
                        y3="-0.17223"
                        z3="-0.02443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.48001"
                        y3="4.47837"
                        z3="0.20192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.79624"
                        y3="0.25681"
                        z3="0.08527"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.19816"
                        y3="-2.45534"
                        z3="0.01252"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.62981"
                        y3="2.74726"
                        z3="0.12188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41283"
                        y3="2.76951"
                        z3="0.07306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3140"
                        y3="-2.16587"
                        z3="-0.0642"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39309"
                        y3="2.69052"
                        z3="1.04624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.41405"
                        y3="2.74677"
                        z3="-0.73216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7982"
                        y3="1.93274"
                        z3="0.02205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.25141"
                        y3="-0.53757"
                        z3="-0.04655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.34928"
                        y3="-4.01448"
                        z3="-0.04395"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42699"
                        y3="-3.66211"
                        z3="-0.05318"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.91199"
                        y3="4.79325"
                        z3="-0.69173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.88829"
                        y3="4.73574"
                        z3="1.09865"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.41839"
                        y3="5.05772"
                        z3="0.23304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 18 H 12 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2181999999998</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/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17635.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=000104188-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">000104188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000165 0.000042 0.029612 0.006028</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">-5.966914e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1871.8463509348</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.984163"
                                 y3="2.588724"
                                 z3="0.098681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.949408"
                                 y3="-2.847572"
                                 z3="-0.050998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.534291"
                                 y3="2.212046"
                                 z3="0.119039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.565336"
                                 y3="-3.361693"
                                 z3="-0.035427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.973384"
                                 y3="0.473642"
                                 z3="0.099599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.040133"
                                 y3="-3.306046"
                                 z3="-0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.038895"
                                 y3="0.35073"
                                 z3="0.051655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.306031"
                                 y3="-1.064059"
                                 z3="0.012419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.32954"
                                 y3="0.860318"
                                 z3="0.080001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.553406"
                                 y3="0.785523"
                                 z3="0.033131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.811275"
                                 y3="-0.612628"
                                 z3="-0.005834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.166307"
                                 y3="1.302161"
                                 z3="0.063208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.692156"
                                 y3="-1.579263"
                                 z3="-0.016653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.779717"
                                 y3="-2.010925"
                                 z3="0.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.40804"
                                 y3="-0.11069"
                                 z3="0.064766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.128715"
                                 y3="-1.500159"
                                 z3="0.026735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.638837"
                                 y3="1.699815"
                                 z3="0.042975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.148856"
                                 y3="-1.084911"
                                 z3="-0.034479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.797426"
                                 y3="2.973801"
                                 z3="0.157927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.962745"
                                 y3="1.224705"
                                 z3="0.014402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.219286"
                                 y3="-0.172229"
                                 z3="-0.024429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.480012"
                                 y3="4.478374"
                                 z3="0.201923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.796244"
                                 y3="0.256806"
                                 z3="0.085266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.198156"
                                 y3="-2.455344"
                                 z3="0.012523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.629807"
                                 y3="2.747258"
                                 z3="0.121883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.412829"
                                 y3="2.769513"
                                 z3="0.07306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.314005"
                                 y3="-2.165869"
                                 z3="-0.0642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.393093"
                                 y3="2.690518"
                                 z3="1.046241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.414051"
                                 y3="2.746765"
                                 z3="-0.73216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.798201"
                                 y3="1.932742"
                                 z3="0.022053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.251406"
                                 y3="-0.53757"
                                 z3="-0.046549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.349277"
                                 y3="-4.014481"
                                 z3="-0.043945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.426989"
                                 y3="-3.662108"
                                 z3="-0.053181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.911987"
                                 y3="4.793249"
                                 z3="-0.691725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.888293"
                                 y3="4.735737"
                                 z3="1.098649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.41839"
                                 y3="5.057719"
                                 z3="0.233037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2181999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.523352 0.000000 2.546549 6.145308 0.000000 6.150317 2.566807 5.659443 0.000000 6.321862 7.679726 3.853542 5.844563 0.000000 7.746087 6.007268 6.061606 3.475410 3.894506 0.000000 2.429889 3.726893 2.438022 3.762282 5.014015 5.478438 0.000000 3.716198 2.426031 3.759124 2.457782 5.499486 4.890382 1.440323 0.000000 2.888072 4.951475 1.367704 4.292168 3.664356 4.971168 1.460513 2.526438 0.000000 2.391308 3.683921 4.330313 5.189475 7.533542 7.759954 2.551892 2.910683 3.883949 0.000000 3.687535 2.395794 5.184431 4.354278 7.860790 7.361814 2.935550 2.545657 4.395826 1.422266 0.000000 1.299877 4.224521 2.850305 4.975927 6.195448 6.953183 1.475267 2.518264 2.534711 1.480494 2.525293 0.000000 4.229264 1.294591 4.980200 2.876400 6.975483 5.986748 2.542206 1.479061 3.884784 2.517229 1.478826 2.930102 0.000000 4.927239 2.854953 4.291493 1.368147 4.875421 3.508227 2.500031 1.440675 2.924493 4.350965 3.853634 3.842848 2.509339 0.000000 4.335323 5.146968 2.482234 3.738264 2.631282 3.588648 2.490095 2.877123 1.451293 5.041839 5.243870 3.843450 4.356024 2.503289 0.000000 5.139470 4.295655 3.760628 2.431733 3.463140 2.629740 2.850429 2.473535 2.492663 5.210244 5.019190 4.325679 3.821936 1.442694 1.417777 0.000000 2.800099 4.851982 5.198983 6.580280 8.699256 9.166634 3.844436 4.329842 5.038938 1.419221 2.456549 2.504385 3.813853 5.770183 6.312141 6.595813 0.000000 4.850630 2.818655 6.572036 5.235202 9.255394 8.484933 4.354338 3.843168 5.814623 2.459381 1.418800 3.821420 2.506008 5.014934 6.629618 6.291588 2.832105 0.000000 3.801606 7.514284 1.475565 6.719977 3.314965 6.403605 3.864778 5.094795 2.574407 5.782347 6.659341 4.302852 6.396657 5.379909 3.110367 4.525561 6.562144 8.047422 0.000000 4.206752 5.066351 6.572463 7.183120 9.964839 10.078679 5.000952 5.188779 6.303168 2.449111 2.829315 3.797542 4.308126 6.591310 7.490947 7.596963 1.406868 2.449312 7.956142 0.000000 5.057102 4.224958 7.163529 6.605653 10.213866 9.775387 5.207276 4.993675 6.630549 2.833288 2.448022 4.313716 3.797427 6.274509 7.628096 7.467204 2.450900 1.406737 8.613851 1.420826 0.000000 3.947397 8.564649 2.457133 8.073969 4.718607 7.941818 4.837863 6.206167 3.798523 6.245073 7.345691 4.837687 7.358650 6.711376 4.591677 5.991407 6.722051 8.657246 1.538320 8.125033 8.997696 0.000000 5.318864 6.532094 2.990073 4.852512 1.197030 3.572239 3.836436 4.310296 2.539465 6.371838 6.665097 5.071505 5.788270 3.774814 1.436170 2.423016 7.573935 8.058484 2.895683 8.812590 9.026399 4.423541 0.000000 6.553002 5.162876 4.956241 2.784871 3.426073 1.197001 4.284166 3.770279 3.806559 6.601826 6.285634 5.759336 4.968251 2.458963 2.474756 1.433975 8.000672 7.473880 5.445856 8.952266 8.721657 6.973381 2.778265 0.000000 1.621903 6.163145 1.050976 6.111316 4.902702 6.948956 2.489064 3.926056 2.012939 3.740204 4.811049 2.306030 4.912178 4.762091 3.366488 4.505145 4.395985 6.127446 2.179723 5.797099 6.538861 2.535040 4.028649 5.803055 0.000000 2.435520 5.805914 4.978642 7.309532 8.694843 9.615851 4.151433 4.934789 5.112254 2.162503 3.436127 2.683296 4.677672 6.358875 6.494471 6.995781 1.093727 3.925543 6.214194 2.189089 3.453496 6.136969 7.634434 8.426620 4.042992 0.000000 5.806938 2.460937 7.307687 5.023822 9.656575 8.431820 4.962183 4.157368 6.405326 3.438008 2.161981 4.685239 2.687091 5.096489 7.030383 6.477660 3.925666 1.093905 8.777129 3.452975 2.189912 9.506601 8.465686 7.518128 6.972426 5.018860 0.000000 4.479799 7.772817 2.131615 6.767235 2.882358 6.121666 4.271107 5.371141 2.922585 6.325840 7.107167 4.866417 6.724621 5.479676 3.127361 4.494421 7.171895 8.503106 1.106422 8.545954 9.138639 2.177847 2.647444 5.252282 2.914345 6.875601 9.176978 0.000000 4.478790 7.779928 2.131657 6.775978 2.879311 6.128838 4.275299 5.377340 2.926341 6.327929 7.111101 4.868179 6.730514 5.487453 3.132443 4.501597 7.172180 8.506824 1.106357 8.546621 9.140893 2.177937 2.648425 5.259572 2.912285 6.874241 9.181666 1.779414 0.000000 4.859130 6.137585 7.338451 8.278221 10.870236 11.146222 5.972708 6.256584 7.208200 3.441646 3.924463 4.674801 5.403266 7.669549 8.456940 8.638335 2.171991 3.439442 8.659507 1.095154 2.183622 8.662644 9.739925 10.009487 6.480177 2.528396 4.359919 9.279174 9.278850 0.000000 6.126880 4.882962 8.258625 7.378602 11.271194 10.657499 6.276465 5.968932 7.709789 3.928375 3.441191 5.408779 4.676834 7.183988 8.670676 8.435542 3.440846 2.172658 9.708393 2.184027 1.095096 10.072690 10.079865 9.642384 7.626897 4.359888 2.530848 10.228935 10.231226 2.512477 0.000000 7.004827 3.499007 6.231407 1.020180 5.770442 2.782877 4.581618 3.383521 4.876414 6.186834 5.374407 5.882714 3.896325 2.083413 4.046280 2.633312 7.585645 6.229923 7.139606 8.203298 7.609816 8.571324 4.924250 2.419184 6.801930 8.289386 5.957394 7.093850 7.102913 9.298401 8.358188 0.000000 6.277452 1.726625 6.195318 1.036954 6.803808 4.481590 4.032924 2.601690 4.853398 4.930570 3.871226 5.020369 2.437258 2.045832 4.545753 3.348437 6.251034 4.527095 7.380834 6.667728 5.928422 8.647727 5.763051 3.821292 6.498264 7.092033 4.165063 7.493838 7.502550 7.756154 6.609585 1.810904 0.000000 3.724561 8.585048 2.731776 8.291398 5.353256 8.402634 4.908618 6.302657 4.050031 6.043759 7.211321 4.715243 7.352175 6.932388 4.986679 6.337992 6.396934 8.468681 2.194607 7.777857 8.715292 1.104720 4.973274 7.395424 2.547945 5.747527 9.358744 3.104139 2.538883 8.254634 9.771124 8.849428 8.796113 0.000000 3.722983 8.576492 2.730196 8.282796 5.355496 8.397058 4.902911 6.295442 4.045828 6.038891 7.204917 4.710856 7.344572 6.924760 4.982661 6.331919 6.393781 8.462334 2.194516 7.774295 8.710173 1.104755 4.972730 7.389659 2.547922 5.746283 9.351625 2.539703 3.104160 8.252153 9.765958 8.840949 8.786981 1.791454 0.000000 5.049402 9.559684 3.414774 8.893733 4.842476 8.390116 5.843070 7.169111 4.690937 7.345337 8.427255 5.928955 8.380308 7.548668 5.268925 6.686672 7.817678 9.750214 2.175765 9.218634 10.100896 1.103251 4.818026 7.519524 3.623090 7.206041 10.585769 2.503114 2.504423 9.734246 11.175437 9.309284 9.534372 1.787283 1.787219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H12N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.932492"
                                 y3="2.575212"
                                 z3="-0.002043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.064224"
                                 y3="-2.830946"
                                 z3="0.005138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.573415"
                                 y3="2.122069"
                                 z3="-0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.43374"
                                 y3="-3.421432"
                                 z3="0.005803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.957606"
                                 y3="0.279003"
                                 z3="-0.012365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.908781"
                                 y3="-3.4716"
                                 z3="-0.00122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.056305"
                                 y3="0.308794"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.366764"
                                 y3="-1.09767"
                                 z3="0.001953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.327226"
                                 y3="0.776704"
                                 z3="-0.000758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.556483"
                                 y3="0.819932"
                                 z3="-0.001308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.857171"
                                 y3="-0.570185"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.154063"
                                 y3="1.294359"
                                 z3="-0.000921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.768154"
                                 y3="-1.570668"
                                 z3="0.002521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.689487"
                                 y3="-2.077404"
                                 z3="0.003056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.375458"
                                 y3="-0.227018"
                                 z3="-0.002249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.053601"
                                 y3="-1.607776"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.613432"
                                 y3="1.767054"
                                 z3="-0.003604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.208734"
                                 y3="-1.001776"
                                 z3="-0.00053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.859492"
                                 y3="2.845451"
                                 z3="0.003713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.951414"
                                 y3="1.332221"
                                 z3="-0.004322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.250736"
                                 y3="-0.056717"
                                 z3="-0.002748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.588501"
                                 y3="4.359696"
                                 z3="0.010964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.774334"
                                 y3="0.098103"
                                 z3="-0.007449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.093272"
                                 y3="-2.595383"
                                 z3="-0.000607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.685712"
                                 y3="2.684683"
                                 z3="-0.001513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.354676"
                                 y3="2.829731"
                                 z3="-0.004796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.407001"
                                 y3="-2.077563"
                                 z3="0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.457089"
                                 y3="2.567615"
                                 z3="0.892452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.45801"
                                 y3="2.576123"
                                 z3="-0.886941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.764816"
                                 y3="2.065526"
                                 z3="-0.006131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.293673"
                                 y3="-0.390659"
                                 z3="-0.003288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.197323"
                                 y3="-4.097975"
                                 z3="0.005851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.567397"
                                 y3="-3.691607"
                                 z3="0.007432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.019426"
                                 y3="4.668107"
                                 z3="-0.884269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.015878"
                                 y3="4.658736"
                                 z3="0.907157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.544359"
                                 y3="4.910581"
                                 z3="0.015824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2181999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3576031 0.1893574 0.1239976</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= 14196 NPrTT= 74460 LenC2= 12214 LenP2D= 39166.</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= 264 RedAO= T EigKep= 7.58D-05 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36.</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">-1060.88265640753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.84843700052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034219407006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67410105240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174335948119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.81514106800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141040015601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.16968818382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354547115811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.14615500075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023533183068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.15926607711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013111076363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21900749985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059741422743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21980117799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000793678135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22004291687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241738882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22007854915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035632275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22009666233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018113184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22009854246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001880127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996132674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137215719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996115176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996084887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000302899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996146663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000617767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996160701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996161185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996161208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996161213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996161209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21996161214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1061.21996161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.056020430425e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.214584733578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.225497990605e+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=621353680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231310 IEndB=      231310 NGot=   939524096 MDV=   327475097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475097 LenY=   327404960</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=  34980 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523468 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=621133236.</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= 34980 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.66D+03 7.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.13D+03 6.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.03D+00 3.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.22D-03 5.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D-06 1.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.44D-10 1.00D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.97D-14 9.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 554 with 111 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 284.08 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">465.310 -25.192 293.682 -0.081 -0.145 93.238</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1408.771 -125.075 747.489 -0.613 -0.659 147.366</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">PT3893.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T23:01:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.304126 -0.289033 -0.401152 -0.645102 0.005896 0.011970 0.129957 0.162564 0.097578 0.281941 0.294104 -0.158465 -0.172964 -0.039323 0.241851 0.243942 -0.383640 -0.379872 -0.312604 -0.226674 -0.227036 -0.721917 -0.289263 -0.301773 0.393918 0.294935 0.294390 0.243247 0.243583 0.240784 0.241225 0.344113 0.396854 0.228775 0.228784 0.232532</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.304126 -0.289033 -0.007233 0.095865 0.005896 0.011970 0.129957 0.162564 0.097578 0.281941 0.294104 -0.158465 -0.172964 -0.039323 0.241851 0.243942 -0.088705 -0.085481 0.174225 0.014110 0.014189 -0.031825 -0.289263 -0.301773</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">-1.87149322e+00 1.05416924e+00 6.70897519e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.65310357e+02 -2.51917929e+01 2.93681820e+02 -8.12852888e-02 -1.44622740e-01 9.32377056e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0004 -0.0001 0.0006 2.4249 5.3974 7.3360 17.2408 41.6265 58.0847</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">16.6819 41.6019 58.0784 99.8296 104.7824 108.0535 123.2641 123.6341 152.3466 160.7103 167.1265 211.0514 223.5898 250.3087 285.0242 285.5523 297.4152 336.0895 346.1158 347.6041 372.6220 408.7629 415.5080 424.4736 434.9692 462.2600 481.5413 498.2615 502.0927 520.1067 544.5790 566.5454 590.4676 606.2018 617.9255 674.7277 701.3025 701.9906 717.0965 741.4554 753.7175 807.6603 812.3216 831.6062 849.4014 863.5271 888.5364 902.0402 903.0624 935.2919 954.4819 984.1266 998.4949 1015.4663 1030.8769 1039.9570 1073.4239 1096.4583 1129.7627 1132.7445 1150.1176 1166.7322 1173.6622 1213.0920 1264.6660 1273.2468 1286.8266 1327.0610 1347.7504 1360.3075 1370.4107 1388.4746 1399.1453 1404.4443 1413.1562 1446.1111 1450.7393 1472.7018 1476.0151 1476.7972 1486.0801 1517.3523 1524.4093 1562.6055 1591.8503 1606.5661 1608.8969 1619.7592 2158.4420 2165.3540 2984.2181 2991.9080 3009.3565 3036.9162 3090.9115 3100.4454 3138.3700 3155.2075 3168.9909 3176.2394 3236.4380 3586.9445</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.0044 6.5638 8.8971 3.1284 3.3879 4.3014 8.7482 3.3294 6.5248 8.0531 3.8534 6.1815 5.2367 1.5233 4.9350 4.5181 8.0429 5.1790 5.1489 9.5608 10.0315 6.1940 7.3710 3.4197 7.9106 10.1873 4.9943 7.2413 8.1390 9.8853 8.3832 1.2013 6.3652 7.1398 7.6351 6.9195 5.3332 7.3419 6.9725 2.7245 6.0803 1.8594 1.1046 4.3827 1.1085 6.3360 3.8120 1.1211 2.6502 2.0393 4.6894 4.5392 1.3872 1.3628 2.1690 5.8716 3.9091 2.0241 1.4889 2.8093 2.1020 2.3339 1.2725 2.3923 2.1202 1.1155 3.8456 2.7169 3.8623 2.1640 3.1846 9.0229 1.3437 4.2343 7.3203 5.5152 2.9090 2.2517 1.0392 1.1525 1.0891 6.9477 7.8781 2.7255 2.1198 6.7510 7.3460 1.6836 12.6257 12.6185 1.0624 1.0371 1.0801 1.1039 1.1015 1.0992 1.0866 1.0909 1.0945 1.0994 1.0633 1.0895</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0008 0.0067 0.0177 0.0184 0.0219 0.0296 0.0783 0.0300 0.0892 0.1225 0.0634 0.1622 0.1542 0.0562 0.2362 0.2171 0.4192 0.3447 0.3634 0.6806 0.8206 0.6098 0.7498 0.3630 0.8818 1.2826 0.6823 1.0592 1.2089 1.5755 1.4648 0.2272 1.3075 1.5459 1.7177 1.8560 1.5454 2.1317 2.1125 0.8825 2.0351 0.7146 0.4295 1.7858 0.4712 2.7837 1.7732 0.5374 1.2734 1.0510 2.5171 2.5902 0.8149 0.8280 1.3581 3.7414 2.6538 1.4337 1.1197 2.1238 1.6382 1.8719 1.0328 2.0742 1.9979 1.0655 3.7519 2.8191 4.1335 2.3593 3.5238 10.2487 1.5499 4.9209 8.6131 6.7954 3.6072 2.8774 1.3339 1.4809 1.4171 9.4246 10.7863 3.9210 3.1648 10.2663 11.2036 2.6025 34.6565 34.8591 5.5746 5.4699 5.7630 5.9983 6.2000 6.2256 6.3057 6.3989 6.4759 6.5347 6.5619 8.2591</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.9243 0.7246 0.0723 9.3407 0.4688 0.0178 2.8712 0.8023 0.0053 3.2145 0.5355 0.2249 2.3322 0.9798 1.8665 0.1301 4.5288 2.4928 0.2730 0.3457 0.2746 4.5146 0.1131 0.6736 26.6858 7.9576 3.1396 0.5257 0.1411 3.9827 6.5197 128.0191 6.2980 0.3204 4.6398 5.7969 1.2315 1.6111 4.5817 23.2657 1.9939 48.1121 5.6635 2.5230 135.2264 3.7635 0.0636 88.1914 18.1196 0.1823 87.8850 7.4466 5.0022 0.0000 8.8129 1.5981 27.9666 4.7344 3.2972 15.5105 5.6187 8.3945 13.6798 0.2066 22.5519 0.1674 328.7610 438.7369 16.7330 185.7918 101.2793 6.9787 49.6029 25.8059 13.8419 38.0466 2.4780 8.6756 14.3105 68.8164 19.2332 215.5326 313.9778 24.0595 150.0403 29.4228 8.0479 102.6915 65.1616 6.2131 27.6168 17.4772 15.7227 8.7364 36.2819 24.9981 4.1347 13.8995 1.2723 29.5309 45.7046 81.1626</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.012419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32954"
                        y3="0.860318"
                        z3="0.080001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.553406"
                        y3="0.785523"
                        z3="0.033131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.811275"
                        y3="-0.612628"
                        z3="-0.005834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.166307"
                        y3="1.302161"
                        z3="0.063208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.692156"
                        y3="-1.579263"
                        z3="-0.016653"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.779717"
                        y3="-2.010925"
                        z3="0.000511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40804"
                        y3="-0.11069"
                        z3="0.064766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.128715"
                        y3="-1.500159"
                        z3="0.026735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.638837"
                        y3="1.699815"
                        z3="0.042975"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.148856"
                        y3="-1.084911"
                        z3="-0.034479"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.797426"
                        y3="2.973801"
                        z3="0.157927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.962745"
                        y3="1.224705"
                        z3="0.014402"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.219286"
                        y3="-0.172229"
                        z3="-0.024429"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.480012"
                        y3="4.478374"
                        z3="0.201923"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.796244"
                        y3="0.256806"
                        z3="0.085266"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.198156"
                        y3="-2.455344"
                        z3="0.012523"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.629807"
                        y3="2.747258"
                        z3="0.121883"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.412829"
                        y3="2.769513"
                        z3="0.07306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.314005"
                        y3="-2.165869"
                        z3="-0.0642"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.393093"
                        y3="2.690518"
                        z3="1.046241"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.414051"
                        y3="2.746765"
                        z3="-0.73216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.798201"
                        y3="1.932742"
                        z3="0.022053"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.251406"
                        y3="-0.53757"
                        z3="-0.046549"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.349277"
                        y3="-4.014481"
                        z3="-0.043945"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.426989"
                        y3="-3.662108"
                        z3="-0.053181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.911987"
                        y3="4.793249"
                        z3="-0.691725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.888293"
                        y3="4.735737"
                        z3="1.098649"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.41839"
                        y3="5.057719"
                        z3="0.233037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2181999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,21,20,18,17,24,23,11,10,16,15,8,7,14,9,13,12,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,23.1,24.1/rA:36O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHH/rB:;;;;;;s7;s3s7;;s10;s1s7s10;s2s8s11;s4s8;s9;s14s15;s10;s11;s3;s17;s18s20;s19;s5s15;s6s16;s3;s17;s18;s19;s19;s20;s21;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
