<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.55356"
                        y3="-0.00046"
                        z3="2.52664"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.56087"
                        y3="-0.00056"
                        z3="1.56162"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.15781"
                        y3="0.00057"
                        z3="-0.36755"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.18591"
                        y3="-3.48276"
                        z3="-0.33234"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.18696"
                        y3="3.48286"
                        z3="-0.33086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30067"
                        y3="0.00005"
                        z3="0.02373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.03144"
                        y3="0.0000"
                        z3="-0.7034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14301"
                        y3="-0.00035"
                        z3="1.54267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1009"
                        y3="-0.00037"
                        z3="0.24422"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.10596"
                        y3="-1.25199"
                        z3="-0.22441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.10558"
                        y3="1.25243"
                        z3="-0.22387"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46596"
                        y3="-1.22909"
                        z3="-0.34875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46558"
                        y3="1.2300"
                        z3="-0.34823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.30505"
                        y3="0.00024"
                        z3="-2.05777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.43133"
                        y3="-0.0005"
                        z3="-0.15951"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.37597"
                        y3="-0.00098"
                        z3="2.78643"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.65014"
                        y3="0.00012"
                        z3="-2.47479"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.31539"
                        y3="-2.44657"
                        z3="-0.47799"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.31463"
                        y3="2.44781"
                        z3="-0.47694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.68709"
                        y3="-0.00024"
                        z3="-1.54173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.39088"
                        y3="-2.48034"
                        z3="-0.28237"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.39013"
                        y3="2.4806"
                        z3="-0.28131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49929"
                        y3="0.00052"
                        z3="-2.7897"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.17495"
                        y3="0.00072"
                        z3="-0.36645"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.24535"
                        y3="-0.00078"
                        z3="0.55761"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.01493"
                        y3="0.89764"
                        z3="2.83358"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.01421"
                        y3="-0.90013"
                        z3="2.83345"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.71153"
                        y3="-0.00079"
                        z3="3.67289"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.87783"
                        y3="0.00032"
                        z3="-3.53847"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.52893"
                        y3="-2.87994"
                        z3="0.51604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.80737"
                        y3="-3.24155"
                        z3="-1.05382"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.27854"
                        y3="-2.27506"
                        z3="-0.97664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.80645"
                        y3="3.24277"
                        z3="-1.05267"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5278"
                        y3="2.88097"
                        z3="0.51725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.27795"
                        y3="2.27676"
                        z3="-0.97543"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.72232"
                        y3="-0.00033"
                        z3="-1.88522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C17H14N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</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/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6670.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=000278077.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278077</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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 5 6 6 6 6 7 7 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 8 9 16 12 13 24 21 22 7 8 10 11 9 14 15 12 21 13 22 18 19 17 23 20 25 26 27 28 20 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2056 1.418 1.4238 1.4712 1.4111 1.4111 1.0171 1.1576 1.1576 1.5176 1.5824 1.5092 1.5092 1.4289 1.3817 1.3903 1.3659 1.4225 1.3659 1.4225 1.4901 1.4901 1.4082 1.0886 1.4057 1.0848 1.1036 1.1036 1.1078 1.3949 1.0878 1.1052 1.1053 1.0981 1.1053 1.1052 1.0981 1.0907</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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 9 12 12 13 7 7 7 8 8 10 6 6 9 1 1 2 2 2 7 6 6 12 6 6 13 3 3 10 3 3 11 7 7 17 9 9 20 2 2 2 26 26 27 14 14 20 12 12 12 30 30 31 13 13 13 33 33 34 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 16 16 13 24 24 8 10 11 10 11 11 9 14 14 2 6 6 7 15 15 12 21 21 13 22 22 10 18 18 11 19 19 17 23 23 20 25 25 26 27 28 27 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.5244 124.4089 124.0667 121.2356 119.369 119.3689 102.3449 112.927 112.927 107.8922 107.8922 112.1405 109.8289 130.0488 120.1223 124.5298 128.4219 107.0483 109.2534 129.1708 121.5758 122.1649 117.0546 120.7505 122.1649 117.0549 120.7502 120.2672 115.5529 124.1793 120.2672 115.5534 124.1787 118.6461 120.83 120.5239 117.3641 121.7408 120.8952 110.8602 110.8603 109.5031 109.0709 108.2346 108.2344 120.7937 119.3078 119.8985 110.6404 111.7665 114.3158 105.983 107.4704 106.1954 111.766 110.6403 114.3163 105.9832 106.1957 107.47 121.4981 118.8389 119.6629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 5 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">21 22 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">10 11 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">2 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3195</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">180.3197</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0346</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9657</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 16 16 8 8 16 16 8 8 8 9 9 9 13 13 24 24 12 12 24 24 8 8 10 10 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 14 14 6 6 9 9 2 2 7 7 6 6 21 21 6 6 22 22 3 3 3 10 10 10 3 3 3 11 11 11 7 7 23 23 9 9 25 25 14 14 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 8 8 8 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">1 6 1 6 7 15 7 15 26 27 28 26 27 28 10 18 10 18 11 19 11 19 9 14 9 14 9 14 1 2 1 2 1 2 12 21 12 21 12 21 13 22 13 22 13 22 2 15 2 15 17 23 17 23 20 25 20 25 3 18 3 18 3 19 3 19 30 31 32 30 31 32 33 34 35 33 34 35 20 29 20 29 17 36 17 36 15 36 15 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">179.9995 -0.0007 0.002 -179.9982 0.0007 -179.9994 179.9982 -0.0018 -119.3718 119.3364 -0.0176 60.631 -60.6608 179.9852 4.2228 -175.4972 -173.8963 6.3837 -4.2228 175.497 173.8964 -6.3838 0.0 179.9999 -115.7245 64.2754 115.7246 -64.2756 -179.9998 0.0004 -60.6789 119.3213 60.6793 -119.3205 -143.04 38.94 104.5963 -73.4237 -14.0826 167.8974 143.0401 -38.9402 -104.5962 73.4235 14.0826 -167.8977 -0.0004 179.9996 179.9997 -0.0003 -179.9998 0.0001 0.0 180.0 -179.9996 0.0005 0.0003 -179.9996 5.7361 -174.5692 -176.3157 3.3789 -5.7362 174.5694 176.3159 -3.3785 -97.274 144.871 24.2084 83.0183 -34.8366 -155.4992 -144.8556 97.2897 -24.1926 34.8518 -83.0029 155.5149 0.0001 -179.9999 -179.9998 0.0002 -0.0002 179.9998 179.9997 -0.0003 -0.0001 180.0 179.9999 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</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= 12880 NPrTT= 66934 LenC2= 11722 LenP2D= 38461.</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= 248 RedAO= T EigKep= 4.90D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 16 out of a maximum of 205</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">0.00051 0.00227 0.00585 0.00749 0.00749 0.00874 0.00896 0.01173 0.01293 0.01384 0.01494 0.01524 0.01525 0.01770 0.01803 0.02016 0.02044 0.02081 0.02086 0.02116 0.02129 0.02158 0.02195 0.05389 0.06465 0.07176 0.07267 0.07279 0.07346 0.07363 0.07649 0.07656 0.07709 0.08847 0.08956 0.11257 0.12102 0.15115 0.15732 0.15985 0.15988 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16014 0.16051 0.16184 0.20284 0.21974 0.22494 0.22966 0.23486 0.24117 0.24733 0.24769 0.24920 0.24988 0.25180 0.25219 0.25482 0.25774 0.29825 0.30625 0.31065 0.32778 0.32869 0.33109 0.33113 0.33125 0.33239 0.33283 0.33294 0.33435 0.33847 0.33897 0.34741 0.35020 0.35133 0.35498 0.35726 0.36886 0.39401 0.40058 0.41614 0.41697 0.42084 0.42420 0.43061 0.44169 0.44796 0.45535 0.46471 0.49001 0.49084 0.51812 0.87711 1.19121 1.29393</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01444830D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186307 0.00000166 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.37509 2.64305 2.68724 2.76374 2.64071 2.64071 1.92732 2.26568 2.26568 2.89190 2.99273 2.91019 2.91019 2.68026 2.64629 2.65577 2.60918 2.70091 2.60918 2.70091 2.85224 2.85224 2.68212 2.07070 2.67920 2.06804 2.08856 2.08856 2.08203 2.67301 2.06896 2.09186 2.07807 2.09125 2.07807 2.09186 2.09125 2.07045 1.94588 2.15549 2.18181 2.14962 2.06636 2.06635 1.77759 1.97598 1.97598 1.90349 1.90349 1.92033 1.90590 2.27741 2.09988 2.20400 2.20209 1.87709 1.91832 2.23810 2.12677 2.14418 2.04472 2.09196 2.14418 2.04472 2.09196 2.08924 2.01778 2.17610 2.08924 2.01778 2.17610 2.07326 2.10385 2.10608 2.04996 2.12583 2.10740 1.93397 1.93396 1.87946 1.90545 1.90525 1.90525 2.10022 2.09328 2.08968 1.92975 1.93666 1.94237 1.88110 1.88323 1.88859 1.93666 1.92974 1.94237 1.88110 1.88859 1.88323 2.11627 2.08059 2.08632 3.12206 3.12188 3.13919 3.14371 3.14149 0.00008 -0.00011 -3.14153 -0.00005 3.14156 3.14155 -0.00003 -2.08256 2.08263 0.00004 1.05902 -1.05897 -3.14157 0.07689 -3.05293 -3.10997 0.04339 -0.07688 3.05293 3.10998 -0.04339 0.00004 -3.14156 -2.04098 1.10060 2.04106 -1.10055 -3.14149 -0.00007 -1.04868 2.09274 1.04889 -2.09288 -2.46836 0.74685 1.84928 -1.21870 -0.23789 2.97732 2.46837 -0.74685 -1.84927 1.21870 0.23790 -2.97732 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 0.09899 -3.05551 -3.11814 0.01054 -0.09901 3.05550 3.11812 -0.01055 -1.10527 3.09159 0.98746 2.04876 -0.03757 -2.14170 -3.09167 1.10519 -0.98753 0.03748 -2.04885 2.14162 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">-0.00014 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00012 0.00012 -0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00001 0.00002 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00003 0.00006 0.00006 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00006 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00011 0.00012 -0.00004 -0.00011 0.00012 -0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00004 -0.00007 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00009 0.00028 -0.00003 -0.00014 -0.00005 0.00003 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00036 0.00043 0.00049 0.00056 -0.00035 -0.00043 -0.00049 -0.00056 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00010 0.00002 0.00000 -0.00007 -0.00130 -0.00083 -0.00131 -0.00084 -0.00121 -0.00074 0.00130 0.00082 0.00131 0.00084 0.00121 0.00074 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00043 0.00004 -0.00004 -0.00052 -0.00043 -0.00004 0.00004 -0.00128 -0.00121 -0.00126 -0.00120 -0.00113 -0.00119 0.00121 0.00128 0.00126 0.00113 0.00120 0.00118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">-0.00009 0.00007 -0.00005 -0.00006 0.00006 0.00006 0.00001 0.00008 0.00008 -0.00014 0.00017 0.00010 0.00011 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00010 -0.00010 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00002 -0.00003 -0.00003 0.00005 0.00015 0.00015 -0.00018 -0.00014 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00008 -0.00011 0.00003 -0.00001 -0.00002 -0.00023 0.00013 0.00005 -0.00023 0.00012 0.00005 -0.00005 -0.00009 0.00014 -0.00005 -0.00009 0.00014 -0.00001 0.00008 -0.00007 0.00002 0.00004 -0.00005 0.00004 0.00002 0.00005 -0.00001 -0.00005 -0.00006 0.00000 -0.00006 0.00006 -0.00007 0.00007 0.00008 -0.00005 -0.00003 -0.00001 0.00007 -0.00006 0.00008 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00011 0.00026 0.00012 -0.00001 0.00056 -0.00032 0.00058 -0.00030 0.00020 0.00014 0.00018 0.00012 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00106 0.00081 -0.00030 -0.00054 -0.00106 -0.00081 0.00030 0.00055 -0.00019 -0.00012 -0.00006 0.00000 -0.00025 -0.00019 -0.00058 0.00030 -0.00046 0.00041 -0.00071 0.00016 -0.00250 -0.00164 -0.00253 -0.00167 -0.00222 -0.00136 0.00250 0.00163 0.00256 0.00169 0.00222 0.00135 0.00001 0.00007 -0.00005 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00004 -0.00002 0.00075 0.00102 -0.00013 0.00014 -0.00075 -0.00102 0.00014 -0.00013 -0.00063 -0.00057 -0.00065 -0.00089 -0.00083 -0.00091 0.00056 0.00061 0.00064 0.00082 0.00088 0.00091 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.37500 2.64313 2.68720 2.76368 2.64077 2.64077 1.92733 2.26576 2.26576 2.89175 2.99290 2.91029 2.91030 2.68026 2.64627 2.65578 2.60917 2.70086 2.60917 2.70086 2.85214 2.85214 2.68217 2.07069 2.67923 2.06804 2.08857 2.08857 2.08204 2.67297 2.06896 2.09189 2.07807 2.09125 2.07807 2.09189 2.09125 2.07045 1.94590 2.15555 2.18173 2.14964 2.06632 2.06632 1.77764 1.97612 1.97613 1.90331 1.90335 1.92029 1.90590 2.27739 2.09990 2.20403 2.20217 1.87699 1.91835 2.23808 2.12675 2.14395 2.04484 2.09200 2.14395 2.04484 2.09200 2.08919 2.01769 2.17624 2.08919 2.01769 2.17624 2.07325 2.10392 2.10601 2.04998 2.12586 2.10734 1.93400 1.93399 1.87952 1.90544 1.90520 1.90519 2.10022 2.09322 2.08974 1.92968 1.93673 1.94245 1.88106 1.88320 1.88857 1.93673 1.92968 1.94245 1.88106 1.88857 1.88320 2.11626 2.08055 2.08637 3.12195 3.12214 3.13932 3.14370 -3.14113 -0.00024 0.00047 3.14136 0.00015 -3.14149 -3.14145 0.00010 -2.08256 2.08261 0.00003 1.05904 -1.05898 -3.14156 0.07795 -3.05211 -3.11027 0.04285 -0.07794 3.05212 3.11028 -0.04284 -0.00014 3.14150 -2.04104 1.10060 2.04080 -1.10073 3.14112 0.00023 -1.04915 2.09315 1.04817 -2.09272 -2.47086 0.74521 1.84675 -1.22037 -0.24011 2.97596 2.47086 -0.74522 -1.84671 1.22038 0.24012 -2.97597 0.00001 -3.14154 3.14156 0.00001 3.14155 -0.00004 0.00002 -3.14157 -3.14157 0.00003 -0.00003 3.14157 0.09974 -3.05449 -3.11827 0.01068 -0.09976 3.05448 3.11827 -0.01068 -1.10589 3.09102 0.98680 2.04788 -0.03840 -2.14262 -3.09111 1.10580 -0.98689 0.03830 -2.04797 2.14252 -0.00002 3.14158 3.14157 -0.00001 0.00003 -3.14158 -3.14158 0.00000 0.00000 -3.14158 3.14158 0.00000</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">0.000145 0.000020 0.008747 0.001863</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">-1.571860e-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 2 2 3 3 3 4 5 6 6 6 6 7 7 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 8 9 16 12 13 24 21 22 7 8 10 11 9 14 15 12 21 13 22 18 19 17 23 20 25 26 27 28 20 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2568 1.3986 1.422 1.4625 1.3974 1.3974 1.0199 1.1989 1.1989 1.5303 1.5837 1.54 1.54 1.4183 1.4004 1.4054 1.3807 1.4293 1.3807 1.4293 1.5093 1.5093 1.4193 1.0958 1.4178 1.0944 1.1052 1.1052 1.1018 1.4145 1.0948 1.107 1.0997 1.1066 1.0997 1.107 1.1066 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 9 12 12 13 7 7 7 8 8 10 6 6 9 1 1 2 2 2 7 6 6 12 6 6 13 3 3 10 3 3 11 7 7 17 9 9 20 2 2 2 26 26 27 14 14 20 12 12 12 30 30 31 13 13 13 33 33 34 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 16 16 13 24 24 8 10 11 10 11 11 9 14 14 2 6 6 7 15 15 12 21 21 13 22 22 10 18 18 11 19 19 17 23 23 20 25 25 26 27 28 27 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.4909 123.5003 125.0088 123.1641 118.3934 118.3933 101.8483 113.2151 113.2153 109.0622 109.0618 110.0269 109.1998 130.4859 120.3143 126.2799 126.1706 107.5495 109.9115 128.2335 121.855 122.8523 117.1536 119.8603 122.8522 117.1536 119.8603 119.7046 115.6103 124.6813 119.7047 115.6103 124.6813 118.789 120.5416 120.6693 117.4542 121.8008 120.745 110.8081 110.808 107.6853 109.1743 109.1626 109.1627 120.3338 119.9362 119.73 110.5663 110.9627 111.2894 107.7792 107.9012 108.208 110.9626 110.5662 111.2895 107.7793 108.208 107.9012 121.2536 119.2092 119.5372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 5 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">21 22 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">10 11 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8809</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">178.8708</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8625</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 16 16 8 8 16 16 8 8 8 9 9 9 13 13 24 24 12 12 24 24 8 8 10 10 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 14 14 6 6 9 9 2 2 7 7 6 6 21 21 6 6 22 22 3 3 3 10 10 10 3 3 3 11 11 11 7 7 23 23 9 9 25 25 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 8 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">1 6 1 6 7 15 7 15 26 27 28 26 27 28 10 18 10 18 11 19 11 19 9 14 9 14 9 14 1 2 1 2 1 2 12 21 12 21 12 21 13 22 13 22 13 22 2 15 2 15 17 23 17 23 20 25 20 25 3 18 3 18 3 19 3 19 30 31 32 30 31 32 33 34 35 33 34 35 20 29 20 29 17 36 17 36 15 36 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-180.0057 0.0043 -0.0062 180.0038 -0.0028 -180.002 -180.0023 -0.0015 -119.3218 119.3262 0.0021 60.6776 -60.6744 -179.9985 4.4054 -174.92 -178.1883 2.4863 -4.4049 174.9201 178.1889 -2.4862 0.0024 180.0017 -116.9395 63.0598 116.9439 -63.0568 180.006 -0.004 -60.085 119.905 60.0969 -119.9131 -141.4267 42.7915 105.9557 -69.8262 -13.6301 170.5881 141.427 -42.7914 -105.9554 69.8262 13.6306 -170.5879 0.0 -180.0008 180.0006 -0.0001 180.0006 0.0006 -0.0002 -180.0002 -180.0005 -0.0007 0.0004 180.0002 5.6719 -175.0679 -178.6561 0.6041 -5.673 175.0673 178.6553 -0.6044 -63.3271 177.1351 56.577 117.3855 -2.1523 -122.7104 -177.1395 63.3227 -56.5815 2.1475 -117.3903 122.7055 0.0003 180.0001 180.0002 0.0001 -0.0003 -180.0001 -180.0001 0.0001 0.0 -180.0002 180.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.553555"
                                 y3="-0.000455"
                                 z3="2.52664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.56087"
                                 y3="-0.00056"
                                 z3="1.561616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.157813"
                                 y3="0.000566"
                                 z3="-0.367547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.185907"
                                 y3="-3.482759"
                                 z3="-0.332344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.186961"
                                 y3="3.482858"
                                 z3="-0.330856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300668"
                                 y3="0.000045"
                                 z3="0.023732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.031442"
                                 y3="-0.000003"
                                 z3="-0.703396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.143009"
                                 y3="-0.000348"
                                 z3="1.542673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1009"
                                 y3="-0.00037"
                                 z3="0.244222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.105962"
                                 y3="-1.251991"
                                 z3="-0.224409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.105578"
                                 y3="1.252433"
                                 z3="-0.223874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.465955"
                                 y3="-1.229088"
                                 z3="-0.348753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.465579"
                                 y3="1.229999"
                                 z3="-0.348227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.305049"
                                 y3="0.000243"
                                 z3="-2.057772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.431326"
                                 y3="-0.000495"
                                 z3="-0.159509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.375973"
                                 y3="-0.000983"
                                 z3="2.78643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.650136"
                                 y3="0.000123"
                                 z3="-2.474791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.315389"
                                 y3="-2.446574"
                                 z3="-0.477985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.314628"
                                 y3="2.447809"
                                 z3="-0.476941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.687085"
                                 y3="-0.000239"
                                 z3="-1.541732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.390879"
                                 y3="-2.480343"
                                 z3="-0.282371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.390126"
                                 y3="2.480595"
                                 z3="-0.281307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.499288"
                                 y3="0.000523"
                                 z3="-2.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.174948"
                                 y3="0.000722"
                                 z3="-0.366452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.245355"
                                 y3="-0.00078"
                                 z3="0.557606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.014933"
                                 y3="0.897643"
                                 z3="2.833583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.014209"
                                 y3="-0.900132"
                                 z3="2.833446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.711527"
                                 y3="-0.000785"
                                 z3="3.672888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.877834"
                                 y3="0.000316"
                                 z3="-3.538471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.528927"
                                 y3="-2.879937"
                                 z3="0.516038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.807367"
                                 y3="-3.241552"
                                 z3="-1.053823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.278543"
                                 y3="-2.275056"
                                 z3="-0.976641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.806454"
                                 y3="3.242766"
                                 z3="-1.052672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.527798"
                                 y3="2.880973"
                                 z3="0.517248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.277953"
                                 y3="2.276763"
                                 z3="-0.975426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.722319"
                                 y3="-0.000327"
                                 z3="-1.885222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.324234 0.000000 3.893389 5.097807 0.000000 4.565855 4.195631 4.828587 0.000000 4.565864 4.195626 4.828583 6.965617 0.000000 2.515651 2.414624 2.883813 3.534610 3.534615 0.000000 3.597964 2.326064 4.202696 3.603082 3.603090 1.517640 0.000000 1.205567 1.417988 3.813708 3.955340 3.955347 1.582413 2.415396 0.000000 3.500795 1.423783 5.294178 4.015801 4.015813 2.411668 1.428888 2.349322 0.000000 3.072420 3.444990 2.408211 2.580097 4.909356 1.509194 2.522974 2.499824 3.474210 0.000000 3.072423 3.444983 2.408211 4.909353 2.580096 1.509193 2.522973 2.499824 3.474209 2.504424 0.000000 3.665337 4.623214 1.411053 3.480183 5.407469 2.517535 3.724004 3.448766 4.766291 1.365858 2.832696 0.000000 3.665339 4.623210 1.411052 5.407469 3.480179 2.517535 3.724004 3.448766 4.766291 2.832695 1.365859 2.459087 0.000000 4.946842 3.628418 4.772211 4.044859 4.044869 2.628875 1.381736 3.783324 2.435684 3.277542 3.277542 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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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">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="248">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6644</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9056 -152.9748 -124.4444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0126 11.1127 -0.0078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">34.5360 -31.5332 -3.0028 -0.0126 11.1127 -0.0078</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.5100 0.0079 11.8644 -57.1328 -0.0100 4.6599 39.1723 0.0024 24.5797 -0.0177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2999.1411 -2605.3852 -1356.3202 0.0435 39.4165 -0.0027 -0.1885 14.4429 -0.0905 -902.3271 -778.2321 -595.0496 -0.0232 30.0302 0.0380</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="-0.513209"
                                 y3="-0.000453"
                                 z3="2.577438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.619971"
                                 y3="-0.000572"
                                 z3="1.545071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.155028"
                                 y3="0.000573"
                                 z3="-0.343469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.164284"
                                 y3="-3.556669"
                                 z3="-0.214075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.165357"
                                 y3="3.556772"
                                 z3="-0.212383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.269672"
                                 y3="0.000072"
                                 z3="0.05199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.056804"
                                 y3="0.000012"
                                 z3="-0.711133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.221383"
                                 y3="-0.000273"
                                 z3="1.55762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.129044"
                                 y3="-0.000371"
                                 z3="0.217287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.115819"
                                 y3="-1.261464"
                                 z3="-0.201363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.115445"
                                 y3="1.261953"
                                 z3="-0.200897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.490386"
                                 y3="-1.228546"
                                 z3="-0.327338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.490023"
                                 y3="1.229489"
                                 z3="-0.326873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.313776"
                                 y3="0.000254"
                                 z3="-2.087708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.471156"
                                 y3="-0.000525"
                                 z3="-0.199621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4381"
                                 y3="-0.001021"
                                 z3="2.757339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.66197"
                                 y3="0.000112"
                                 z3="-2.531365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.369197"
                                 y3="-2.447363"
                                 z3="-0.469748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.368474"
                                 y3="2.448619"
                                 z3="-0.46882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.722162"
                                 y3="-0.000272"
                                 z3="-1.594997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.429951"
                                 y3="-2.515344"
                                 z3="-0.213397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.429204"
                                 y3="2.515634"
                                 z3="-0.212473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.488242"
                                 y3="0.000548"
                                 z3="-2.808264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.172805"
                                 y3="0.000736"
                                 z3="-0.409134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.297798"
                                 y3="-0.000824"
                                 z3="0.517513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.077295"
                                 y3="0.8996"
                                 z3="2.799957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.076963"
                                 y3="-0.901899"
                                 z3="2.799513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.755245"
                                 y3="-0.001107"
                                 z3="3.621973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.884386"
                                 y3="0.000299"
                                 z3="-3.60338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.065656"
                                 y3="-2.526852"
                                 z3="0.386987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.765821"
                                 y3="-3.366271"
                                 z3="-0.498364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.973125"
                                 y3="-2.401263"
                                 z3="-1.395922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.764829"
                                 y3="3.367363"
                                 z3="-0.497009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.064961"
                                 y3="2.527945"
                                 z3="0.387907">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.97236"
                                 y3="2.403088"
                                 z3="-1.395049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.758033"
                                 y3="-0.000381"
                                 z3="-1.951911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.369860 0.000000 3.938388 5.134900 0.000000 4.571456 4.226045 4.867088 0.000000 4.571368 4.226020 4.867103 7.113442 0.000000 2.537163 2.408328 2.912330 3.592982 3.592946 0.000000 3.644124 2.325428 4.227849 3.700492 3.700537 1.530326 0.000000 1.256842 1.398644 3.874828 3.973679 3.973489 1.583685 2.417679 0.000000 3.542853 1.422029 5.313742 4.085782 4.085823 2.404405 1.418331 2.331450 0.000000 3.110470 3.482016 2.402353 2.628078 4.985673 1.540008 2.563489 2.544158 3.506388 0.000000 3.110547 3.482079 2.402354 4.985679 2.628076 1.540008 2.563494 2.544151 3.506429 2.523416 0.000000 3.722252 4.680692 1.397406 3.532741 5.474072 2.566118 3.773488 3.523552 4.810838 1.380720 2.847637 0.000000 3.722308 4.680735 1.397405 5.474064 3.532761 2.566118 3.773493 3.523543 4.810867 2.847636 1.380720 2.458035 0.000000 5.010136 3.645661 4.797143 4.181332 4.181451 2.661883 1.400355 3.805489 2.444927 3.324629 3.324613 4.368123 4.368117 0.000000 4.856667 2.543783 6.627745 4.856107 4.856216 3.749280 2.467943 3.694444 1.405374 4.757132 4.757180 6.088048 6.088085 2.866908 0.000000 2.956786 1.462507 6.395161 5.161606 5.161638 3.827655 3.733401 2.520547 2.558785 4.793013 4.793114 5.942392 5.942467 4.973791 3.132223 0.000000 6.015116 4.207505 6.214849 4.925339 4.925503 3.907461 2.426891 4.761960 2.799839 4.614344 4.614345 5.737082 5.737088 1.419316 2.468160 5.293441 0.000000 4.840390 5.910845 2.460529 3.712333 6.972012 3.983617 5.063339 4.794866 6.057263 2.560488 4.348644 1.509339 3.783199 5.526198 7.269829 7.079787 6.827545 0.000000 4.840473 5.910912 2.460529 6.971998 3.712375 3.983616 5.063346 4.794852 6.057310 4.348643 2.560488 3.783200 1.509339 5.526188 7.269891 7.079911 6.827557 4.895982 0.000000 5.945383 3.778787 6.990140 5.216647 5.216804 4.318253 2.808086 4.711098 2.412965 5.190268 5.190295 6.458434 6.458459 2.458269 1.417773 4.537802 1.414493 7.585632 7.585675 0.000000 3.757707 3.690321 3.711173 1.198946 6.101229 2.534451 2.963984 3.144253 3.613728 1.429258 3.839014 2.431918 4.275576 3.589131 4.641459 4.834543 4.610908 2.951187 5.774175 5.047221 0.000000 3.757839 3.690444 3.711173 6.101237 1.198946 2.534451 2.963990 3.144246 3.613808 3.839014 1.429258 4.275576 2.431919 3.589098 4.641554 4.834746 4.610907 5.774174 2.951188 5.047276 5.030978 0.000000 5.478018 4.498038 4.398707 4.414585 4.414701 2.958967 2.172837 4.374033 3.441830 3.310833 3.310788 4.066680 4.066652 1.095768 3.962675 5.897278 2.191294 5.132325 5.132281 3.454020 3.729092 3.729007 0.000000 4.723585 6.113524 1.019893 5.612800 5.612820 3.930277 5.238321 4.814251 6.332906 3.313831 3.313831 2.085272 2.085270 5.737611 7.646831 7.330117 7.156676 2.577334 2.577332 7.983531 4.514192 4.514192 5.242250 0.000000 5.233457 2.868210 7.502393 5.501381 5.501482 4.591132 3.466066 4.207015 2.189436 5.604752 5.604812 6.949857 6.949904 3.961258 1.094357 2.911237 3.459998 8.108209 8.108289 2.189533 5.404502 5.404627 5.057026 8.521137 0.000000 3.708278 2.123403 7.037842 6.117872 4.961264 4.422970 4.149626 3.241821 2.894704 5.591094 5.168703 6.731126 6.393819 5.273338 3.156393 1.105217 5.422598 7.965576 7.391367 4.532245 5.748297 4.897125 6.242086 7.979359 2.740427 0.000000 3.708268 2.123402 7.037790 4.961171 6.117901 4.422940 4.149593 3.241845 2.894683 5.168555 5.591153 6.393689 6.731154 5.273295 3.156369 1.105217 5.422555 7.391177 7.965653 4.532210 4.896864 5.748460 6.242039 7.979304 2.740419 1.801499 0.000000 2.497386 2.081302 6.311538 5.467033 5.467041 4.104274 4.389035 2.571825 3.425144 4.944635 4.944747 5.926976 5.927061 5.726723 4.189144 1.101763 6.219784 6.999019 6.999160 5.575441 5.080013 5.080234 6.553873 7.168794 4.012760 1.798555 1.798556 0.000000 7.053096 5.301443 6.863056 5.615903 5.616092 4.828024 3.421279 5.807539 3.894617 5.400685 5.400677 6.413321 6.413320 2.182676 3.453965 6.376357 1.094845 7.410668 7.410668 2.176114 5.367054 5.367033 2.524622 7.746428 4.356546 6.469056 6.469010 7.313049 0.000000 4.878590 6.328476 2.784004 4.394791 7.434460 4.572423 5.816399 5.112014 6.692249 3.263265 4.837808 2.162714 4.135493 6.438063 7.970568 7.368665 7.756498 1.106963 5.096447 8.423892 3.684962 6.245782 6.110266 2.652167 8.737574 8.281591 7.712182 7.122318 8.403130 0.000000 5.085621 5.893957 3.392803 2.950014 7.523438 4.226809 5.097999 4.947767 5.983405 2.690897 4.922670 2.162170 4.607220 5.522917 7.093474 7.000378 6.702726 1.099670 5.846110 7.390972 2.502313 6.335480 5.221114 3.650247 7.890053 7.951011 7.147534 6.981514 7.273221 1.782706 0.000000 5.789861 6.759843 2.746954 4.455319 7.350237 4.645258 5.615625 5.664103 6.753013 3.300047 4.797246 2.171555 4.065072 5.847835 7.912774 8.007155 7.147049 1.106640 4.974583 8.063611 3.737039 6.175419 5.259962 2.604463 8.822216 8.843614 8.339874 7.984625 7.593802 1.789719 1.787298 0.000000 5.085687 5.894027 3.392802 7.523429 2.950064 4.226802 5.098017 4.947721 5.983464 4.922670 2.690893 4.607221 2.162168 5.522931 7.093562 7.000519 6.702770 5.846113 1.099669 7.391048 6.335483 2.502308 5.221093 3.650245 7.890161 7.147745 7.951112 6.981667 7.273259 6.100440 6.733634 5.961969 0.000000 4.878708 6.328577 2.783972 7.434475 4.394818 4.572439 5.816426 5.112031 6.692323 4.837798 3.263291 4.135467 2.162713 6.438066 7.970659 7.368832 7.756525 5.096405 1.106963 8.423958 6.245769 3.685015 6.110229 2.652110 8.737689 7.712413 8.281712 7.122506 8.403141 5.054796 6.100411 5.242859 1.782706 0.000000 5.789938 6.759886 2.746986 7.350185 4.455377 4.645245 5.615603 5.664087 6.753026 4.797254 3.300022 4.065098 2.171556 5.847787 7.912795 8.007250 7.147015 4.974622 1.106640 8.063608 6.175430 3.736991 5.259880 2.604515 8.822255 8.340035 8.843655 7.984743 7.593752 5.242963 5.961986 4.804351 1.787297 1.789720 0.000000 6.949892 4.698545 8.074876 6.063810 6.063990 5.412342 3.903669 5.735678 3.408373 6.257547 6.257578 7.529091 7.529120 3.446934 2.174069 5.249680 2.174684 8.616055 8.616106 1.095636 6.021848 6.021911 4.354821 9.063114 2.511946 5.120068 5.120036 6.331266 2.497580 9.471588 8.369611 9.072292 8.369701 9.471663 9.072294 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3973393 0.2713546 0.2364496</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= 242 243 243 243 244 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="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= 12880 NPrTT= 66934 LenC2= 11692 LenP2D= 38294.</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= 248 RedAO= T EigKep= 5.05D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 242 243 243 243 243 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">-948.791928725757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.896857872906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104929147150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.995767115335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098909242428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.480874288057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.514892827278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.122947229773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642072941716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.155720593434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032773363662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159324866049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003604272615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159669344293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344478244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159706709174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037364881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159710721657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004012483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159883896545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173174888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159886660315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002763770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159885091510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001568806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159886954246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001862737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159887016804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159887020694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159887020915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159887020976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.159887021012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-949.159887021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.453062244451e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.709993367623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.065041985961e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.76761779e+00 3.61533561e-04 -4.93078062e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048301386 -0.000004754 0.056488206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086224 -0.000000304 -0.000881207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018144472 -0.000003138 0.003498543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045496325 -0.078449431 -0.003391701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045520482 0.078439105 -0.003358426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013198821 -0.000003555 0.010739581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006653367 -0.000004731 0.014974494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057198150 0.000002339 -0.047871274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019967647 0.000002289 0.003477831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903556 -0.001048625 -0.005029144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902662 0.001050509 -0.005028496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016712853 0.011145201 -0.002645393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016715481 -0.011139937 -0.002649019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080956 0.000001916 -0.007335307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565257 -0.000001564 0.005279199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005153135 0.000001507 0.000512211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775322 0.000002913 -0.011717513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002533826 -0.017370169 -0.000105474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528870 0.017370065 -0.000097937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011694161 -0.000001593 -0.000496496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045517543 0.071286559 0.003459131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045539688 -0.071276814 0.003428541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768852 0.000001329 -0.003206005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065787 0.000000090 -0.001225973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050798 -0.000001834 0.004099318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792732 0.001033219 -0.000871692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793552 -0.001033332 -0.000870719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499211 -0.000000125 -0.005194565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001733544 0.000000678 -0.004735954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701003 0.000005273 0.001245938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494099 0.001774751 0.001398351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003151091 0.004872887 -0.001518166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493572 -0.001774086 0.001396815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700319 -0.000005004 0.001245196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003152579 -0.004871347 -0.001519623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143774 -0.000000289 -0.001493272</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078449431</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020489605</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">-949.176598164922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176627678117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029513195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176627306815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176627999898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000693083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628134286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628164018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628164417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628164567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628164579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176628164572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-949.176628165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.444355644364e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676284065211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048669871173e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.750370 -14.072481 -14.055450 -14.010966 -14.010966 -10.007518 -9.991013 -9.991005 -9.966377 -9.955849 -9.953722 -9.953710 -9.946862 -9.946854 -9.936617 -9.926967 -9.926962 -9.921210 -9.915556 -9.915415 -9.914895 -9.908507 -0.964986 -0.924378 -0.893818 -0.834253 -0.833494 -0.792605 -0.773430 -0.769646 -0.715203 -0.689875 -0.684325 -0.679732 -0.655131 -0.628823 -0.601720 -0.581106 -0.563754 -0.551136 -0.517262 -0.505075 -0.484345 -0.470544 -0.453142 -0.445295 -0.435587 -0.427131 -0.419922 -0.410558 -0.406512 -0.404706 -0.399313 -0.392319 -0.381812 -0.370474 -0.370192 -0.361431 -0.351596 -0.345280 -0.345158 -0.340531 -0.328597 -0.319421 -0.316292 -0.310110 -0.301526 -0.299611 -0.296277 -0.288556 -0.269349 -0.244254 -0.232556 -0.228119 -0.195350 -0.192257 -0.094082 -0.058070 -0.044329 -0.038182 -0.028049 -0.011661 -0.004480 0.018657 0.034470 0.062947 0.075739 0.075743 0.081690 0.086266 0.094777 0.103048 0.104436 0.105324 0.111321 0.121627 0.130304 0.131929 0.134994 0.143985 0.144383 0.152104 0.157312 0.166103 0.167030 0.169775 0.178350 0.184455 0.187186 0.199601 0.210788 0.212819 0.216616 0.223029 0.225007 0.231258 0.233000 0.246645 0.249992 0.250907 0.256316 0.270115 0.275900 0.282582 0.287506 0.301231 0.304292 0.304474 0.312142 0.323472 0.324981 0.333808 0.339350 0.344069 0.346858 0.354119 0.356404 0.358593 0.369685 0.381065 0.394561 0.408863 0.409739 0.411093 0.418401 0.421787 0.434460 0.437123 0.438042 0.450491 0.458211 0.460010 0.475569 0.477473 0.478644 0.487020 0.497714 0.507762 0.520508 0.529925 0.533837 0.545228 0.553887 0.559891 0.574736 0.583163 0.603459 0.613889 0.617553 0.624507 0.642058 0.661075 0.670420 0.672377 0.687982 0.687998 0.705616 0.718499 0.778574 0.790206 0.794870 0.798871 0.809465 0.820821 0.838026 0.846407 0.853492 0.886667 0.893207 0.900019 0.907936 0.918155 0.932043 0.950684 0.963151 0.972327 0.973861 0.993729 1.021012 1.042232 1.047340 1.055322 1.068403 1.072405 1.075999 1.086475 1.105856 1.108281 1.132702 1.149906 1.168598 1.177118 1.206390 1.223194 1.229408 1.256450 1.264797 1.286966 1.311044 1.336995 1.393378 1.410859 1.459044 1.493826 1.537328 1.756206 22.291175 22.416257 22.448019 22.512181 22.539284 22.558027 22.586942 22.594982 22.601576 22.627164 22.643817 22.671003 22.694094 22.705844 22.739073 22.762661 22.788089 31.476251 31.500355 31.508379 31.539646 41.568603</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.117067 22.044207 22.044262 22.047928 22.047954 15.955286 15.955416 15.956302 15.955840 15.953453 15.953601 15.954956 15.946494 15.947301 15.957138 15.954747 15.955308 15.951893 15.954390 15.954637 15.956182 15.956041 2.394899 1.866614 2.104300 2.152260 2.180704 1.640225 1.646362 1.593366 1.575065 1.567647 1.520068 1.572377 1.689533 1.586958 1.620399 1.589367 1.641803 1.491996 1.543066 1.378944 1.255569 1.615550 1.346384 1.478779 1.487469 1.089394 1.178732 1.585285 0.951967 1.310277 1.329471 1.173141 1.287760 1.474196 1.267710 1.605819 1.453152 1.571180 1.309157 1.203010 1.444347 1.379422 1.412419 1.445447 1.907500 1.904850 1.585338 1.577910 1.468291 1.413828 1.210584 2.188661 1.652308 1.776516 1.642714 1.756529 1.521659 1.855405 1.877674 1.866934 1.910476 1.265601 1.738254 1.867350 1.325064 1.282460 1.216339 1.284715 1.575563 1.234457 1.245752 1.514368 1.466181 1.217468 1.432693 1.005345 1.167423 1.213713 1.321105 1.493605 1.146641 1.377075 1.062164 1.526251 1.895088 1.570408 1.796039 1.881950 1.488754 1.601882 1.736715 1.601137 1.493439 1.739199 1.452601 1.410291 1.414055 1.712152 1.767097 1.298081 1.745038 1.569195 1.770661 1.681047 2.086769 1.391265 1.443015 1.889054 2.110426 1.710718 1.598779 1.606064 1.644212 1.529988 2.460604 1.765523 1.737959 1.795576 1.954193 1.520440 2.165042 2.060269 1.512294 2.502697 1.770924 1.565157 1.865682 1.914488 2.236451 1.489926 2.091747 2.067740 1.708122 2.942741 1.805669 1.991553 2.283382 2.409713 2.480411 2.289692 2.638329 2.133845 2.155821 2.095879 2.025718 2.837404 2.195699 2.211161 2.155987 2.306047 1.985869 2.143143 2.090201 2.274882 2.861265 2.039585 2.273909 2.299493 2.513991 2.490037 2.932432 2.920932 2.863989 3.222830 3.660073 2.874411 3.135444 2.993801 3.006615 2.956910 2.882182 2.994189 2.861236 2.796386 3.025050 2.890344 2.876739 2.560855 2.732361 2.829625 2.860316 2.954499 2.603078 2.804246 2.671771 3.105623 2.836178 2.864788 3.024934 2.708402 2.656059 2.819381 2.835068 2.979588 2.891309 2.649160 2.863885 3.595591 3.950279 3.968900 3.426458 3.535088 4.159288 5.199388 57.408820 57.406395 57.412113 57.400234 57.394303 57.404594 57.403885 57.391786 57.398097 57.410751 57.411594 57.398547 57.403793 57.396013 57.410453 57.395469 57.387037 80.071656 80.060626 80.057402 80.069847 105.841525</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.444355644364D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9179.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T20:37:03.000+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 N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.168765 -0.201825 -0.443460 -0.009770 -0.009771 -0.095646 0.296378 0.100265 0.265754 0.233641 0.233643 0.164970 0.164981 -0.405056 -0.348743 -0.653348 -0.244443 -0.802447 -0.802441 -0.214484 -0.298470 -0.298466 0.248016 0.308771 0.248441 0.239387 0.239399 0.265823 0.229837 0.266648 0.275163 0.223058 0.275157 0.266651 0.223054 0.228097</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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                           <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="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13252 0.85915 0.97636 0.84652 1.21007 1.03384 1.13271 0.36279 0.37489 0.28240 1.15917 0.83099 0.82224 0.71781 0.97391 1.15057 0.96785 0.04953 0.42951 0.07837 1.15906 0.83119 0.81907 0.76145 0.99096 0.97652 1.17502 0.15861 0.04963 0.46406 1.16043 0.82963 0.94993 0.77629 0.86083 0.99872 0.84626 0.19718 0.17862 0.24099 1.16043 0.82963 0.94993 0.77629 0.86090 0.99865 0.84627 0.19717 0.17863 0.24099 1.17429 0.81364 0.71398 0.70042 0.88849 0.85018 0.86882 -0.04269 0.06227 0.06067 1.17429 0.81381 0.74479 0.43711 0.87652 0.81362 0.92733 -0.20018 0.23226 -0.13166 1.17455 0.81388 0.78372 0.28608 0.83797 0.73749 0.89908 0.10412 0.16189 0.09724 1.17435 0.81386 0.76383 0.34724 0.95916 0.80993 0.81930 -0.13139 0.19154 -0.00758 1.17420 0.81402 0.73460 0.40036 0.89677 0.85442 0.89343 -0.16564 -0.07945 0.25223 1.17420 0.81402 0.73460 0.40037 0.89676 0.85443 0.89343 -0.16558 -0.07953 0.25226 1.17441 0.81392 0.76165 0.36666 0.92443 0.84107 0.78135 0.05777 -0.04167 0.18050 1.17441 0.81392 0.76164 0.36666 0.92440 0.84110 0.78134 0.05780 -0.04172 0.18053 1.17437 0.81400 0.75179 0.55989 0.93520 0.75496 0.92748 0.13419 0.22416 0.11794 1.17431 0.81408 0.74625 0.54326 0.91459 0.79404 0.92765 0.10054 0.26003 0.06466 1.17421 0.81440 0.73334 0.71441 0.91447 0.95885 0.83097 0.17473 0.19912 0.13354 1.17439 0.81417 0.75294 0.52922 0.90329 0.76963 0.93702 -0.03307 0.24971 0.14555 1.17415 0.81429 0.72154 0.73062 0.91759 0.89921 0.93123 0.21753 0.18343 0.19712 1.17415 0.81429 0.72154 0.73062 0.91762 0.89917 0.93123 0.21757 0.18339 0.19712 1.17443 0.81412 0.75605 0.54647 0.94056 0.74760 0.90837 0.10232 0.23976 -0.01533 1.17457 0.81350 0.78164 0.36117 0.82848 0.91278 0.79403 0.25218 0.17349 0.20909 1.17457 0.81350 0.78164 0.36117 0.82852 0.91273 0.79403 0.25216 0.17352 0.20909 0.51469 0.24283 0.49630 0.18486 0.51428 0.24181 0.50911 0.25167 0.50911 0.25167 0.50415 0.22551 0.51539 0.25701 0.50418 0.24609 0.50582 0.20876 0.50568 0.25727 0.50582 0.20876 0.50418 0.24609 0.50568 0.25727 0.51544 0.25786</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 N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.211259 -0.179936 -0.385572 -0.038881 -0.038881 -0.090064 0.312122 0.103988 0.259762 0.225061 0.225047 0.139914 0.139914 -0.393980 -0.339416 -0.648039 -0.242840 -0.786711 -0.786713 -0.214336 -0.300928 -0.300931 0.242481 0.318841 0.243907 0.239216 0.239217 0.270339 0.227603 0.249730 0.285415 0.237045 0.285415 0.249726 0.237049 0.226693</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">-1.71463492e+00 3.72939171e-04 -7.62230412e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3582 0.0009 -1.9374</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7694</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.5083 -155.5470 -125.3948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0137 11.5451 -0.0095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">37.3084 -33.7303 -3.5781 -0.0137 11.5451 -0.0095</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.1294 0.0050 -0.0956 -54.7137 -0.0112 2.2317 38.6384 0.0007 19.5571 -0.0168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3055.3054 -2696.9493 -1376.8564 0.0409 39.9048 0.0122 -0.2078 27.4266 -0.1016 -931.3634 -777.8638 -616.0151 -0.0295 31.3980 0.0367</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">-949.1766282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.411E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.357E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">27.7378905,-25.0776348,-2.6602558,-0.0101738,8.5835265,-0.0070987</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7146349 0.0003729 -0.7622304</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="-0.51320872"
                        y3="-0.00045348"
                        z3="2.57743761">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000085553 0.000007578 -0.000114659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000068527 0.000004951 -0.000042887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006389 -0.000000601 0.000064943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000061683 -0.000108114 0.000010869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000061767 0.000108564 -0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000077047 0.000007033 -0.000094897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004043 -0.000000726 0.000017818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000158621 -0.000019422 0.000198763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030506 -0.000000328 0.000072387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001139 -0.000029490 -0.000013693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003842 0.000029168 -0.000026548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004660 -0.000039433 -0.000019501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005723 0.000040258 -0.000021552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042204 0.000000666 0.000029393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007481 0.000000522 0.000012290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024770 0.000000931 -0.000036339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000047803 -0.000000016 0.000003086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009881 0.000021148 0.000003331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009836 -0.000021420 0.000002599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009284 -0.000000271 -0.000022047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000077300 0.000114116 -0.000014949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000076807 -0.000114851 0.000011326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011890 -0.000000042 -0.000005410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004362 -0.000000114 -0.000028840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008326 0.000000025 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001358 0.000002085 0.000011038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001795 -0.000002117 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000794 -0.000000272 0.000008169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004235 -0.000000040 0.000001104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002551 0.000001129 -0.000002479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002713 -0.000000954 -0.000006728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002403 -0.000004116 -0.000006230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002584 0.000001045 -0.000006588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002619 -0.000001108 -0.000002444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002347 0.000004221 -0.000006218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007949 -0.000000005 0.000015931</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.61997131"
                        y3="-0.00057174"
                        z3="1.54507136"/>
                  <atom elementType="N"
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                        x3="-3.15502785"
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                        z3="-0.34346875"/>
                  <atom elementType="N"
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                        x3="0.16428366"
                        y3="-3.55666922"
                        z3="-0.21407538"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.16535696"
                        y3="3.55677234"
                        z3="-0.21238279"/>
                  <atom elementType="C"
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                        x3="-0.26967229"
                        y3="0.00007233"
                        z3="0.05199038"/>
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                        x3="1.05680376"
                        y3="0.00001235"
                        z3="-0.71113332"/>
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                        x3="0.22138329"
                        y3="-0.00027251"
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                  <atom elementType="C"
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                        x3="2.12904358"
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                        z3="-0.2008972"/>
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                        x3="-2.49038593"
                        y3="-1.22854627"
                        z3="-0.3273377"/>
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                        x3="-2.4900233"
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                        z3="-0.32687328"/>
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                        x3="1.31377567"
                        y3="0.000254"
                        z3="-2.08770847"/>
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                        x3="3.47115566"
                        y3="-0.00052467"
                        z3="-0.19962082"/>
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                        x3="-4.06565555"
                        y3="-2.52685155"
                        z3="0.3869865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76582066"
                        y3="-3.36627071"
                        z3="-0.49836358"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.97312471"
                        y3="-2.40126331"
                        z3="-1.39592155"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.76482939"
                        y3="3.36736303"
                        z3="-0.49700926"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.06496109"
                        y3="2.52794478"
                        z3="0.38790663"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.97235952"
                        y3="2.40308772"
                        z3="-1.39504939"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.75803331"
                        y3="-0.00038082"
                        z3="-1.9519114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14N4O)]</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="-0.51321"
                        y3="-0.00045"
                        z3="2.57744"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.61997"
                        y3="-0.00057"
                        z3="1.54507"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.15503"
                        y3="0.00057"
                        z3="-0.34347"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16428"
                        y3="-3.55667"
                        z3="-0.21408"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.16536"
                        y3="3.55677"
                        z3="-0.21238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.26967"
                        y3="0.00007"
                        z3="0.05199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0568"
                        y3="0.00001"
                        z3="-0.71113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22138"
                        y3="-0.00027"
                        z3="1.55762"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12904"
                        y3="-0.00037"
                        z3="0.21729"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11582"
                        y3="-1.26146"
                        z3="-0.20136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.11545"
                        y3="1.26195"
                        z3="-0.2009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49039"
                        y3="-1.22855"
                        z3="-0.32734"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.49002"
                        y3="1.22949"
                        z3="-0.32687"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.31378"
                        y3="0.00025"
                        z3="-2.08771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47116"
                        y3="-0.00053"
                        z3="-0.19962"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4381"
                        y3="-0.00102"
                        z3="2.75734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.66197"
                        y3="0.00011"
                        z3="-2.53137"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3692"
                        y3="-2.44736"
                        z3="-0.46975"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.36847"
                        y3="2.44862"
                        z3="-0.46882"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.72216"
                        y3="-0.00027"
                        z3="-1.5950"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.42995"
                        y3="-2.51534"
                        z3="-0.2134"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.4292"
                        y3="2.51563"
                        z3="-0.21247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.48824"
                        y3="0.00055"
                        z3="-2.80826"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.17281"
                        y3="0.00074"
                        z3="-0.40913"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2978"
                        y3="-0.00082"
                        z3="0.51751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.07729"
                        y3="0.8996"
                        z3="2.79996"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07696"
                        y3="-0.9019"
                        z3="2.79951"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.75525"
                        y3="-0.00111"
                        z3="3.62197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.88439"
                        y3="0.0003"
                        z3="-3.60338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.06566"
                        y3="-2.52685"
                        z3="0.38699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76582"
                        y3="-3.36627"
                        z3="-0.49836"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.97313"
                        y3="-2.40126"
                        z3="-1.39592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.76483"
                        y3="3.36736"
                        z3="-0.49701"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.06496"
                        y3="2.52795"
                        z3="0.38791"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.97236"
                        y3="2.40309"
                        z3="-1.39505"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.75803"
                        y3="-0.00038"
                        z3="-1.95191"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C17H14N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</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/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7584.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=000278077-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278077</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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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">0.000180 0.000046 0.008717 0.002352</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">-2.829005e-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">1734.0019953773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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="-0.513209"
                                 y3="-0.000453"
                                 z3="2.577438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.619971"
                                 y3="-0.000572"
                                 z3="1.545071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.155028"
                                 y3="0.000573"
                                 z3="-0.343469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.164284"
                                 y3="-3.556669"
                                 z3="-0.214075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.165357"
                                 y3="3.556772"
                                 z3="-0.212383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.269672"
                                 y3="0.000072"
                                 z3="0.05199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.056804"
                                 y3="0.000012"
                                 z3="-0.711133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.221383"
                                 y3="-0.000273"
                                 z3="1.55762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.129044"
                                 y3="-0.000371"
                                 z3="0.217287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.115819"
                                 y3="-1.261464"
                                 z3="-0.201363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.115445"
                                 y3="1.261953"
                                 z3="-0.200897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.490386"
                                 y3="-1.228546"
                                 z3="-0.327338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.490023"
                                 y3="1.229489"
                                 z3="-0.326873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.313776"
                                 y3="0.000254"
                                 z3="-2.087708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.471156"
                                 y3="-0.000525"
                                 z3="-0.199621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4381"
                                 y3="-0.001021"
                                 z3="2.757339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.66197"
                                 y3="0.000112"
                                 z3="-2.531365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.369197"
                                 y3="-2.447363"
                                 z3="-0.469748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.368474"
                                 y3="2.448619"
                                 z3="-0.46882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.722162"
                                 y3="-0.000272"
                                 z3="-1.594997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.429951"
                                 y3="-2.515344"
                                 z3="-0.213397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.429204"
                                 y3="2.515634"
                                 z3="-0.212473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.488242"
                                 y3="0.000548"
                                 z3="-2.808264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.172805"
                                 y3="0.000736"
                                 z3="-0.409134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.297798"
                                 y3="-0.000824"
                                 z3="0.517513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.077295"
                                 y3="0.8996"
                                 z3="2.799957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.076963"
                                 y3="-0.901899"
                                 z3="2.799513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.755245"
                                 y3="-0.001107"
                                 z3="3.621973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.884386"
                                 y3="0.000299"
                                 z3="-3.60338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.065656"
                                 y3="-2.526852"
                                 z3="0.386987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.765821"
                                 y3="-3.366271"
                                 z3="-0.498364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.973125"
                                 y3="-2.401263"
                                 z3="-1.395922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.764829"
                                 y3="3.367363"
                                 z3="-0.497009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.064961"
                                 y3="2.527945"
                                 z3="0.387907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.97236"
                                 y3="2.403088"
                                 z3="-1.395049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.758033"
                                 y3="-0.000381"
                                 z3="-1.951911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.369860 0.000000 3.938389 5.134900 0.000000 4.571456 4.226044 4.867088 0.000000 4.571368 4.226020 4.867103 7.113441 0.000000 2.537163 2.408328 2.912330 3.592981 3.592946 0.000000 3.644124 2.325428 4.227849 3.700492 3.700537 1.530325 0.000000 1.256843 1.398644 3.874828 3.973678 3.973489 1.583685 2.417678 0.000000 3.542854 1.422029 5.313743 4.085782 4.085823 2.404405 1.418331 2.331451 0.000000 3.110470 3.482015 2.402354 2.628077 4.985673 1.540008 2.563489 2.544157 3.506388 0.000000 3.110547 3.482079 2.402354 4.985679 2.628075 1.540009 2.563494 2.544151 3.506430 2.523417 0.000000 3.722253 4.680691 1.397406 3.532741 5.474071 2.566118 3.773488 3.523551 4.810838 1.380720 2.847637 0.000000 3.722308 4.680734 1.397405 5.474064 3.532761 2.566118 3.773493 3.523542 4.810867 2.847637 1.380720 2.458035 0.000000 5.010136 3.645660 4.797143 4.181332 4.181451 2.661882 1.400355 3.805488 2.444926 3.324630 3.324613 4.368123 4.368117 0.000000 4.856668 2.543784 6.627745 4.856107 4.856216 3.749280 2.467943 3.694445 1.405374 4.757133 4.757180 6.088048 6.088085 2.866908 0.000000 2.956787 1.462508 6.395162 5.161606 5.161637 3.827655 3.733400 2.520548 2.558785 4.793013 4.793114 5.942392 5.942467 4.973790 3.132222 0.000000 6.015117 4.207504 6.214850 4.925339 4.925503 3.907461 2.426892 4.761960 2.799839 4.614344 4.614346 5.737082 5.737089 1.419316 2.468160 5.293440 0.000000 4.840390 5.910844 2.460529 3.712333 6.972012 3.983617 5.063338 4.794866 6.057263 2.560488 4.348644 1.509339 3.783200 5.526198 7.269829 7.079787 6.827545 0.000000 4.840473 5.910912 2.460529 6.971998 3.712375 3.983616 5.063346 4.794852 6.057310 4.348644 2.560488 3.783199 1.509339 5.526188 7.269891 7.079911 6.827557 4.895982 0.000000 5.945383 3.778787 6.990141 5.216647 5.216804 4.318253 2.808086 4.711098 2.412965 5.190268 5.190296 6.458434 6.458459 2.458269 1.417772 4.537802 1.414494 7.585632 7.585675 0.000000 3.757708 3.690321 3.711173 1.198947 6.101228 2.534450 2.963983 3.144252 3.613728 1.429257 3.839014 2.431918 4.275576 3.589131 4.641459 4.834543 4.610908 2.951187 5.774174 5.047222 0.000000 3.757839 3.690443 3.711173 6.101237 1.198946 2.534451 2.963990 3.144246 3.613808 3.839015 1.429257 4.275576 2.431919 3.589098 4.641555 4.834746 4.610907 5.774174 2.951188 5.047276 5.030978 0.000000 5.478019 4.498037 4.398708 4.414585 4.414701 2.958967 2.172837 4.374032 3.441830 3.310834 3.310788 4.066681 4.066652 1.095768 3.962675 5.897278 2.191293 5.132325 5.132281 3.454020 3.729092 3.729007 0.000000 4.723585 6.113524 1.019893 5.612800 5.612820 3.930278 5.238322 4.814251 6.332907 3.313832 3.313832 2.085272 2.085271 5.737611 7.646832 7.330117 7.156676 2.577334 2.577332 7.983532 4.514192 4.514193 5.242250 0.000000 5.233458 2.868211 7.502393 5.501381 5.501482 4.591132 3.466066 4.207016 2.189436 5.604752 5.604812 6.949857 6.949904 3.961258 1.094357 2.911236 3.459999 8.108209 8.108289 2.189533 5.404503 5.404627 5.057026 8.521138 0.000000 3.708278 2.123403 7.037842 6.117872 4.961264 4.422970 4.149626 3.241821 2.894704 5.591093 5.168703 6.731126 6.393819 5.273338 3.156393 1.105217 5.422598 7.965575 7.391367 4.532245 5.748297 4.897125 6.242086 7.979359 2.740427 0.000000 3.708269 2.123403 7.037791 4.961171 6.117901 4.422940 4.149593 3.241846 2.894684 5.168555 5.591154 6.393690 6.731154 5.273295 3.156369 1.105218 5.422555 7.391178 7.965653 4.532210 4.896864 5.748461 6.242039 7.979305 2.740419 1.801499 0.000000 2.497386 2.081303 6.311538 5.467032 5.467041 4.104274 4.389035 2.571826 3.425144 4.944634 4.944746 5.926976 5.927061 5.726723 4.189144 1.101764 6.219785 6.999018 6.999160 5.575441 5.080013 5.080234 6.553873 7.168794 4.012761 1.798555 1.798556 0.000000 7.053096 5.301443 6.863056 5.615903 5.616091 4.828024 3.421279 5.807539 3.894617 5.400686 5.400677 6.413321 6.413320 2.182677 3.453965 6.376356 1.094845 7.410668 7.410668 2.176114 5.367055 5.367033 2.524622 7.746428 4.356546 6.469056 6.469010 7.313049 0.000000 4.878591 6.328476 2.784005 4.394791 7.434460 4.572424 5.816400 5.112014 6.692250 3.263265 4.837809 2.162715 4.135494 6.438064 7.970569 7.368666 7.756499 1.106964 5.096448 8.423893 3.684962 6.245783 6.110267 2.652167 8.737575 8.281591 7.712183 7.122318 8.403131 0.000000 5.085622 5.893957 3.392803 2.950015 7.523438 4.226809 5.097999 4.947767 5.983406 2.690897 4.922671 2.162171 4.607221 5.522917 7.093474 7.000379 6.702727 1.099670 5.846111 7.390973 2.502313 6.335481 5.221114 3.650247 7.890054 7.951011 7.147534 6.981514 7.273222 1.782706 0.000000 5.789862 6.759843 2.746954 4.455320 7.350237 4.645258 5.615625 5.664103 6.753014 3.300047 4.797246 2.171555 4.065073 5.847835 7.912774 8.007156 7.147050 1.106640 4.974583 8.063612 3.737039 6.175419 5.259962 2.604462 8.822217 8.843615 8.339875 7.984625 7.593802 1.789720 1.787298 0.000000 5.085686 5.894026 3.392802 7.523428 2.950064 4.226802 5.098017 4.947720 5.983464 4.922670 2.690892 4.607221 2.162168 5.522931 7.093562 7.000519 6.702770 5.846113 1.099669 7.391048 6.335482 2.502308 5.221093 3.650246 7.890161 7.147745 7.951112 6.981667 7.273259 6.100440 6.733634 5.961969 0.000000 4.878707 6.328576 2.783972 7.434475 4.394818 4.572439 5.816426 5.112031 6.692323 4.837799 3.263291 4.135467 2.162713 6.438067 7.970659 7.368832 7.756526 5.096406 1.106963 8.423958 6.245769 3.685015 6.110229 2.652110 8.737689 7.712413 8.281712 7.122506 8.403142 5.054797 6.100412 5.242859 1.782706 0.000000 5.789939 6.759886 2.746986 7.350185 4.455377 4.645246 5.615604 5.664087 6.753027 4.797255 3.300023 4.065098 2.171556 5.847788 7.912796 8.007251 7.147016 4.974622 1.106640 8.063609 6.175430 3.736992 5.259881 2.604516 8.822256 8.340035 8.843656 7.984743 7.593753 5.242963 5.961987 4.804351 1.787298 1.789720 0.000000 6.949892 4.698544 8.074876 6.063810 6.063989 5.412341 3.903668 5.735678 3.408373 6.257546 6.257578 7.529091 7.529120 3.446933 2.174068 5.249679 2.174683 8.616055 8.616106 1.095635 6.021848 6.021910 4.354820 9.063114 2.511946 5.120068 5.120035 6.331265 2.497580 9.471588 8.369611 9.072292 8.369701 9.471663 9.072294 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14N4O</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="0.431531"
                                 y3="0.000033"
                                 z3="2.622248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.685721"
                                 y3="-0.000012"
                                 z3="1.557595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.117416"
                                 y3="0.000058"
                                 z3="-0.25819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.20411"
                                 y3="3.556694"
                                 z3="-0.178526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.203945"
                                 y3="-3.556747"
                                 z3="-0.178268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.226386"
                                 y3="-0.000025"
                                 z3="0.093391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.088345"
                                 y3="-0.000042"
                                 z3="-0.689794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.287485"
                                 y3="-0.00007"
                                 z3="1.591388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.174565"
                                 y3="-0.000034"
                                 z3="0.222231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.07606"
                                 y3="1.26171"
                                 z3="-0.146827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.076127"
                                 y3="-1.261707"
                                 z3="-0.14687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.452388"
                                 y3="1.229058"
                                 z3="-0.251913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.452454"
                                 y3="-1.228977"
                                 z3="-0.251943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.324375"
                                 y3="-0.000051"
                                 z3="-2.070114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.510188"
                                 y3="-0.00003"
                                 z3="-0.215017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.522171"
                                 y3="0.000049"
                                 z3="2.757295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.665674"
                                 y3="-0.000055"
                                 z3="-2.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.333044"
                                 y3="2.448057"
                                 z3="-0.380714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.333177"
                                 y3="-2.447925"
                                 z3="-0.380772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.739968"
                                 y3="-0.000045"
                                 z3="-1.614045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.390231"
                                 y3="2.515473"
                                 z3="-0.169029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.390364"
                                 y3="-2.515505"
                                 z3="-0.169119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.487991"
                                 y3="-0.000056"
                                 z3="-2.778046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.136073"
                                 y3="0.000086"
                                 z3="-0.308387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.347629"
                                 y3="-0.000021"
                                 z3="0.489476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.161779"
                                 y3="-0.900692"
                                 z3="2.790018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.161761"
                                 y3="0.900807"
                                 z3="2.789938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.852529"
                                 y3="0.00008"
                                 z3="3.632202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.87178"
                                 y3="-0.000065"
                                 z3="-3.60947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.016394"
                                 y3="2.527494"
                                 z3="0.486518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.730009"
                                 y3="3.366865"
                                 z3="-0.418309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.95098"
                                 y3="2.402249"
                                 z3="-1.297616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.730193"
                                 y3="-3.366769"
                                 z3="-0.418311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.016583"
                                 y3="-2.527303"
                                 z3="0.48642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.951055"
                                 y3="-2.402102"
                                 z3="-1.297712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.770298"
                                 y3="-0.000045"
                                 z3="-1.986654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20809999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3973393 0.2713546 0.2364496</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= 12880 NPrTT= 66934 LenC2= 11692 LenP2D= 38294.</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= 248 RedAO= T EigKep= 5.05D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 244 244 244 244 244 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">-948.820463323441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.908802186116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088338862675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.997690463183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088888277066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.474210121252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523480341931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.145316857483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671106736231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.171130032818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025813175335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.175579528474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004449495656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176361688239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000782159766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176423230032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061541793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176427970812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004740780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176611396885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183426073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176613946263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002549378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176612343889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001602375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614424831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002080942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614533339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614543829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614544495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614544617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614544628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.176614544664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-949.176614545</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.444356669944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676284273442e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048669996525e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   402653184 MDV=   402525059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525059 LenY=   402463114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652572 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 830000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.31D-14 1.00D-09 XBig12= 6.41D+02 1.31D+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= 1.31D-14 1.00D-09 XBig12= 4.51D+02 5.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.42D+00 2.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.11D-03 6.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.74D-07 8.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.28D-11 6.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 5.96D-15 7.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 545 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 210.03 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">262.535 0.000 194.385 7.780 -0.002 173.172</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">547.876 0.001 375.771 26.576 -0.012 338.660</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">PT5474S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T21:00:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.75037 -14.07248 -14.05545 -14.01097 -14.01097 -10.00752 -9.99101 -9.99100 -9.96638 -9.95584 -9.95372 -9.95371 -9.94686 -9.94685 -9.93662 -9.92697 -9.92696 -9.92121 -9.91555 -9.91541 -9.91489 -9.90851 -0.96498 -0.92438 -0.89382 -0.83425 -0.83349 -0.79260 -0.77343 -0.76964 -0.71520 -0.68987 -0.68433 -0.67973 -0.65513 -0.62882 -0.60172 -0.58111 -0.56375 -0.55114 -0.51726 -0.50507 -0.48434 -0.47054 -0.45314 -0.44529 -0.43559 -0.42713 -0.41992 -0.41056 -0.40651 -0.40470 -0.39931 -0.39232 -0.38181 -0.37047 -0.37019 -0.36143 -0.35159 -0.34528 -0.34516 -0.34053 -0.32860 -0.31942 -0.31629 -0.31011 -0.30153 -0.29961 -0.29628 -0.28856 -0.26935 -0.24425 -0.23256 -0.22812 -0.19535 -0.19226</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.09408 -0.05807 -0.04433 -0.03818 -0.02805 -0.01166 -0.00448 0.01866 0.03447 0.06295 0.07574 0.07574 0.08169 0.08627 0.09478 0.10305 0.10444 0.10532 0.11133 0.12163 0.13031 0.13193 0.13499 0.14399 0.14438 0.15211 0.15731 0.16611 0.16703 0.16978 0.17835 0.18446 0.18719 0.19960 0.21079 0.21282 0.21662 0.22303 0.22501 0.23126 0.23300 0.24664 0.25000 0.25092 0.25632 0.27012 0.27590 0.28259 0.28751 0.30124 0.30430 0.30448 0.31215 0.32347 0.32498 0.33381 0.33936 0.34408 0.34686 0.35412 0.35640 0.35859 0.36968 0.38110 0.39456 0.40887 0.40974 0.41110 0.41841 0.42179 0.43446 0.43714 0.43805 0.45050 0.45821 0.46001 0.47558 0.47749 0.47865 0.48703 0.49772 0.50776 0.52051 0.52992 0.53384 0.54523 0.55389 0.55990 0.57475 0.58316 0.60346 0.61389 0.61755 0.62450 0.64206 0.66107 0.67042 0.67237 0.68799 0.68799 0.70562 0.71850 0.77858 0.79021 0.79487 0.79886 0.80947 0.82082 0.83802 0.84641 0.85349 0.88668 0.89321 0.90002 0.90794 0.91816 0.93204 0.95068 0.96315 0.97233 0.97388 0.99373 1.02102 1.04223 1.04734 1.05533 1.06840 1.07241 1.07600 1.08648 1.10586 1.10829 1.13271 1.14991 1.16860 1.17712 1.20639 1.22320 1.22941 1.25646 1.26481 1.28697 1.31105 1.33700 1.39339 1.41086 1.45904 1.49383 1.53733 1.75620 22.29118 22.41626 22.44802 22.51218 22.53928 22.55803 22.58694 22.59498 22.60158 22.62716 22.64382 22.67101 22.69410 22.70585 22.73907 22.76266 22.78809 31.47625 31.50035 31.50838 31.53965 41.56861</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.211267 -0.179900 -0.385565 -0.038883 -0.038882 -0.090119 0.312232 0.103979 0.259727 0.225070 0.225057 0.139906 0.139906 -0.394024 -0.339408 -0.648053 -0.242858 -0.786708 -0.786709 -0.214341 -0.300919 -0.300921 0.242476 0.318842 0.243911 0.239217 0.239218 0.270342 0.227607 0.249728 0.285416 0.237043 0.285416 0.249724 0.237047 0.226692</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.211267 -0.179900 -0.066723 -0.038883 -0.038882 -0.090119 0.312232 0.103979 0.259727 0.225070 0.225057 0.139906 0.139906 -0.151548 -0.095498 0.100724 -0.015251 -0.014520 -0.014522 0.012352 -0.300919 -0.300921</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">1.72608687e+00 8.01268693e-05 -7.36117626e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62535014e+02 -1.50055554e-04 1.94384918e+02 7.78048435e+00 -1.50772512e-03 1.73171812e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.6643 -6.8479 -0.0009 -0.0008 -0.0006 8.1996 23.2086 40.6081 58.6580</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>
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                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20809999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14N4O/c1-10-13(8-18)17(14(9-19)11(2)20-10)12-6-4-5-7-15(12)21(3)16(17)22/h4-7,20H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,20,14,15,21,22,12,13,7,10,11,9,8,6,4,5,3,2,1/E:(1,2)(8,9)(10,11)(13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,22.1/rA:36O1NNN1N1CC3C3C3C3C3C3C3C3C3CC3CCC3C2C2HHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s2s7;s6;s6;s3s10;s3s11;s7;s9;s2;s14;s12;s13;s15s17;s4s10;s5s11;s14;s3;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
