<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="-5.71411"
                        y3="0.65489"
                        z3="1.04197"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.82253"
                        y3="-1.09774"
                        z3="-0.78987"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.61394"
                        y3="0.94274"
                        z3="-0.42144"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.74021"
                        y3="-2.2021"
                        z3="0.48226"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5318"
                        y3="0.97901"
                        z3="-1.31599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.88297"
                        y3="1.44633"
                        z3="-0.15452"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.68564"
                        y3="-0.6360"
                        z3="0.87816"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.64514"
                        y3="1.54885"
                        z3="-1.15207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3006"
                        y3="-0.28303"
                        z3="-0.73697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10444"
                        y3="-0.77149"
                        z3="-1.44683"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.27358"
                        y3="-0.99353"
                        z3="0.05552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54646"
                        y3="-0.37252"
                        z3="0.25705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06108"
                        y3="-0.14205"
                        z3="-0.46275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.51335"
                        y3="-2.24893"
                        z3="-0.01898"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.09537"
                        y3="-0.9029"
                        z3="0.09879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91098"
                        y3="1.20826"
                        z3="-0.11586"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.59284"
                        y3="0.45794"
                        z3="0.67474"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.98107"
                        y3="-0.30912"
                        z3="1.00287"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79849"
                        y3="1.79472"
                        z3="0.79011"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83372"
                        y3="1.03791"
                        z3="1.34928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.90868"
                        y3="-0.07385"
                        z3="-2.30215"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.52716"
                        y3="-1.70211"
                        z3="-1.89479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.21821"
                        y3="-3.05818"
                        z3="0.1294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.16304"
                        y3="2.35035"
                        z3="-0.5198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.21626"
                        y3="-1.95198"
                        z3="-0.16414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.10198"
                        y3="1.79973"
                        z3="-0.54867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.7867"
                        y3="-0.89863"
                        z3="1.43963"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.68207"
                        y3="2.84393"
                        z3="1.06147"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.52447"
                        y3="1.49763"
                        z3="2.05556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C12H9N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17469999999986</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/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4018.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=000259120.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">000259120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 10 11 13 13 14 15 15 16 16 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">17 9 10 14 6 8 12 11 14 8 9 17 24 12 17 11 13 21 22 12 15 16 23 18 25 19 26 20 27 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.1962 1.3885 1.4769 1.4195 1.3911 1.3564 1.4815 1.3883 1.3509 1.2614 1.4076 1.4726 1.0145 1.324 1.4356 1.4421 1.5099 1.121 1.116 1.4305 1.4014 1.4022 1.0834 1.398 1.0883 1.3973 1.0916 1.3986 1.0896 1.399 1.09 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 9 10 6 6 8 11 8 3 3 17 12 3 2 2 5 2 2 2 13 13 21 4 4 9 3 3 7 10 10 15 2 2 4 13 13 18 13 13 19 1 1 6 15 15 20 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 14 14 8 12 12 14 9 17 24 24 17 5 5 11 11 13 21 22 21 22 22 9 12 12 7 11 11 15 16 16 4 23 23 18 25 25 19 26 26 6 7 7 20 27 27 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">126.1142 106.1985 127.5708 126.3804 105.9658 127.6533 105.8218 119.7714 107.7471 120.3548 131.8981 109.0016 119.904 130.034 106.1175 123.846 110.6157 108.984 108.8513 110.3958 111.6697 106.1914 109.7934 132.5684 117.6382 110.6299 111.1868 138.1833 120.1611 119.6605 120.1783 112.0553 122.5761 125.3679 119.7434 120.5669 119.6896 119.7746 120.1998 120.0252 120.9463 132.3982 106.6555 120.1642 119.858 119.9777 120.1407 119.8412 120.018 119.9983 120.0057 119.996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 12 12 6 12 6 6 8 8 14 14 11 11 9 8 8 3 3 24 24 17 17 12 12 2 2 5 5 2 2 21 21 22 22 4 4 9 9 10 10 16 16 10 10 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 9 9 10 10 10 10 10 10 14 14 14 14 6 6 6 6 8 8 12 12 12 12 11 11 14 14 8 9 9 17 17 17 17 12 12 17 17 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 11 5 11 13 21 22 13 21 22 4 23 4 23 17 24 17 24 5 5 7 11 7 11 9 12 2 23 3 2 11 1 7 1 7 3 11 1 6 4 12 4 12 15 16 15 16 15 16 3 7 3 7 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">3.1791 -177.3922 179.4867 -1.0847 92.6929 -28.8528 -144.2604 -82.8319 155.6224 40.2148 1.1982 -179.0909 177.4346 -2.8545 -179.8511 0.1342 -0.0957 179.8896 179.9062 0.2032 0.1208 -179.8618 179.8721 -0.1105 0.0455 -179.9399 -0.7627 179.536 -0.1079 179.2819 -0.0572 -179.9361 0.0452 0.081 -179.9377 -0.0929 179.8828 -179.9903 0.0314 0.6782 -179.3339 -179.8485 0.1393 101.8014 -78.3339 -137.4895 42.3752 -19.5943 160.2704 179.9297 -0.0458 -0.0547 179.9697 179.6134 -0.2813 -0.2506 179.8548 -179.7204 0.4877 0.1443 -179.6476 0.1961 -179.9219 -179.9084 -0.0263 0.0172 -179.9237 179.8094 -0.1314 -0.0356 179.8919 -179.9175 0.0101 -0.0715 -179.9991 179.8692 -0.0583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 8291 LenP2D= 27419.</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= 218 RedAO= T EigKep= 9.77D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 7 out of a maximum of 171</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="81">0.00627 0.00672 0.00976 0.01044 0.01204 0.01232 0.01490 0.01526 0.01642 0.01653 0.01693 0.01772 0.01851 0.02074 0.02089 0.02095 0.02104 0.02106 0.02110 0.02112 0.02117 0.02169 0.04818 0.04970 0.05552 0.06357 0.10129 0.13330 0.14694 0.15837 0.16000 0.16000 0.16000 0.16001 0.16010 0.20675 0.21660 0.22004 0.22015 0.22849 0.23598 0.24071 0.24695 0.24976 0.25000 0.25003 0.25040 0.25467 0.27997 0.30311 0.31630 0.31969 0.32065 0.32476 0.34636 0.34692 0.34826 0.34856 0.34910 0.35028 0.35230 0.35653 0.37584 0.39790 0.40233 0.41464 0.41681 0.41710 0.42899 0.44909 0.45341 0.45443 0.45860 0.45872 0.46660 0.49247 0.49752 0.52285 0.58255 0.63561 1.00883</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.79709666D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054729 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000101 0.00000101</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.35657 2.63860 2.81181 2.63597 2.60501 2.63064 2.74480 2.63167 2.55749 2.53836 2.60409 2.74765 1.92658 2.51669 2.70328 2.70548 2.88127 2.08547 2.08575 2.69909 2.67617 2.68032 2.05574 2.67123 2.07399 2.66774 2.07256 2.67096 2.06990 2.67401 2.06990 2.07011 2.19410 1.85107 2.23708 2.14224 1.83121 2.30972 1.81647 2.04523 1.90443 2.11741 2.26133 1.87678 2.00574 2.18489 1.84132 2.25695 1.97408 1.85178 1.87155 1.93520 1.93680 1.89012 1.93358 2.32426 2.02534 1.95565 1.92338 2.40415 2.10289 2.09625 2.08404 1.98229 2.13273 2.16816 2.10147 2.09244 2.08926 2.09777 2.08603 2.09938 2.15683 2.26966 1.85670 2.09387 2.09365 2.09566 2.09751 2.09152 2.09414 2.09168 2.09553 2.09597 0.04233 -3.10669 3.14042 -0.00860 1.61365 -0.51155 -2.52862 -1.47475 2.68324 0.66617 0.00863 -3.13297 3.10528 -0.03632 -3.13942 0.00837 -0.00125 -3.13664 3.13926 0.00214 0.00070 -3.14104 3.13840 -0.00334 -0.00124 3.13606 -0.00457 3.13703 0.00126 3.12897 -0.00337 -3.13989 0.00139 -0.00517 3.13610 0.00017 -3.14123 3.14032 -0.00093 0.00634 -3.13177 3.14009 0.00198 1.80243 -1.34052 -2.40311 0.73712 -0.30176 2.83847 -3.13600 0.00540 0.00112 -3.14066 -3.13657 0.01125 0.00637 -3.12899 3.13513 -0.00855 -0.00781 3.13169 -0.00087 -3.13950 3.13451 -0.00413 0.00376 3.14050 -3.13573 0.00101 -0.00325 -3.14103 3.13539 -0.00239 0.00180 3.13959 -3.13493 0.00285</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00000 -0.00029 0.00002 -0.00002 -0.00001 -0.00015 -0.00007 -0.00013 -0.00003 -0.00037 -0.00009 0.00003 0.00003 -0.00012 0.00015 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 0.00005 0.00005 -0.00002 0.00008 0.00004 0.00008 0.00003 0.00008 0.00003 0.00008 0.00003 0.00003 0.00000 -0.00006 0.00007 -0.00002 -0.00003 0.00005 -0.00018 -0.00008 0.00006 -0.00004 -0.00003 0.00002 0.00009 -0.00010 0.00002 0.00009 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00010 -0.00004 -0.00006 0.00006 -0.00009 0.00002 0.00001 -0.00002 0.00001 0.00013 -0.00007 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00004 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00013 -0.00041 -0.00004 0.00032 -0.00017 -0.00005 -0.00012 0.00034 -0.00028 -0.00027 0.00019 0.00059 0.00004 -0.00013 -0.00026 -0.00025 0.00003 -0.00007 -0.00007 -0.00006 0.00006 0.00008 0.00002 0.00007 0.00007 0.00008 0.00004 0.00009 0.00004 0.00008 0.00003 0.00004 0.00020 -0.00016 -0.00006 -0.00012 0.00009 0.00002 -0.00012 -0.00011 -0.00009 -0.00002 0.00012 0.00020 0.00011 -0.00022 0.00025 -0.00003 0.00013 -0.00002 -0.00008 -0.00010 -0.00011 0.00018 -0.00009 -0.00003 0.00012 -0.00002 -0.00011 0.00013 0.00008 -0.00005 -0.00003 0.00009 -0.00041 0.00031 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00009 0.00008 -0.00019 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00014 0.00007 -0.00035 -0.00042 -0.00022 -0.00017 -0.00033 0.00037 0.00043 0.00027 0.00068 0.00001 0.00019 -0.00049 0.00002 -0.00026 0.00005 -0.00023 0.00010 0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00033 0.00021 -0.00063 0.00007 -0.00003 -0.00013 -0.00003 -0.00017 -0.00005 0.00014 0.00026 0.00001 0.00003 0.00016 0.00002 0.00006 0.00016 -0.00002 0.00008 -0.00047 -0.00044 -0.00047 -0.00044 -0.00038 -0.00035 0.00008 0.00005 -0.00005 -0.00007 0.00003 0.00014 0.00000 0.00011 -0.00003 -0.00008 -0.00001 -0.00005 0.00003 0.00002 -0.00008 -0.00009 -0.00002 -0.00001 0.00003 0.00003 -0.00006 -0.00004 -0.00005 -0.00002 0.00005 0.00003 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">-0.00025 -0.00022 0.00004 -0.00026 0.00014 -0.00034 0.00000 -0.00052 0.00020 -0.00044 -0.00025 -0.00031 0.00005 -0.00013 0.00061 0.00016 -0.00009 0.00001 -0.00007 -0.00001 0.00003 0.00000 -0.00005 0.00007 0.00003 0.00007 0.00003 0.00007 0.00004 0.00007 0.00003 0.00003 -0.00015 -0.00010 0.00025 0.00013 -0.00013 0.00001 -0.00036 -0.00020 0.00024 -0.00013 -0.00011 -0.00005 0.00025 -0.00005 -0.00013 0.00018 0.00012 0.00019 -0.00002 0.00001 -0.00012 -0.00019 0.00030 -0.00015 -0.00015 0.00012 -0.00009 -0.00003 -0.00003 -0.00004 0.00007 0.00028 0.00010 -0.00038 -0.00004 0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00037 -0.00020 -0.00018 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00024 0.00019 -0.00008 0.00035 0.00089 0.00067 0.00080 0.00071 0.00048 0.00062 0.00006 -0.00019 0.00021 -0.00004 -0.00022 0.00063 -0.00063 0.00023 -0.00039 0.00014 0.00062 0.00038 0.00016 -0.00008 0.00066 0.00030 -0.00044 -0.00019 -0.00007 0.00049 -0.00004 0.00040 0.00045 -0.00055 -0.00050 -0.00035 0.00000 0.00000 -0.00005 -0.00064 -0.00035 -0.00020 0.00010 0.00053 0.00047 0.00087 0.00081 0.00056 0.00050 0.00034 0.00000 -0.00003 -0.00037 -0.00018 -0.00008 -0.00012 -0.00002 0.00014 -0.00005 0.00007 -0.00011 0.00015 0.00006 0.00005 -0.00005 -0.00006 -0.00002 0.00013 0.00017 -0.00014 -0.00002 -0.00004 0.00008 0.00009 -0.00002 0.00005 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00011 -0.00064 0.00000 0.00006 -0.00004 -0.00040 -0.00012 -0.00018 -0.00008 -0.00071 -0.00006 0.00029 0.00009 -0.00026 0.00035 -0.00009 -0.00006 -0.00007 -0.00014 -0.00007 0.00009 0.00008 -0.00003 0.00013 0.00011 0.00015 0.00007 0.00016 0.00007 0.00015 0.00007 0.00007 0.00005 -0.00025 0.00019 0.00001 -0.00004 0.00003 -0.00047 -0.00030 0.00015 -0.00016 0.00000 0.00015 0.00036 -0.00028 0.00013 0.00015 0.00025 0.00017 -0.00010 -0.00008 -0.00023 -0.00001 0.00022 -0.00018 -0.00004 0.00010 -0.00020 0.00010 0.00005 -0.00008 0.00004 0.00038 -0.00030 -0.00007 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00047 -0.00011 -0.00036 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00009 0.00025 -0.00042 -0.00007 0.00067 0.00050 0.00048 0.00108 0.00091 0.00089 0.00074 -0.00019 0.00040 -0.00053 -0.00020 0.00037 -0.00058 0.00000 -0.00029 0.00020 0.00059 0.00033 0.00016 -0.00010 0.00099 0.00052 -0.00107 -0.00012 -0.00010 0.00036 -0.00007 0.00023 0.00040 -0.00041 -0.00024 -0.00034 0.00002 0.00016 -0.00003 -0.00058 -0.00019 -0.00021 0.00017 0.00007 0.00003 0.00040 0.00037 0.00018 0.00015 0.00042 0.00006 -0.00008 -0.00044 -0.00015 0.00006 -0.00012 0.00010 0.00010 -0.00013 0.00007 -0.00016 0.00019 0.00008 -0.00003 -0.00014 -0.00008 -0.00003 0.00015 0.00020 -0.00020 -0.00006 -0.00009 0.00005 0.00015 0.00001 0.00010 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.35646 2.63797 2.81181 2.63602 2.60497 2.63024 2.74468 2.63149 2.55741 2.53765 2.60402 2.74794 1.92667 2.51643 2.70363 2.70538 2.88120 2.08540 2.08561 2.69901 2.67626 2.68040 2.05571 2.67137 2.07410 2.66790 2.07264 2.67112 2.06997 2.67416 2.06997 2.07018 2.19415 1.85081 2.23727 2.14225 1.83118 2.30975 1.81600 2.04493 1.90458 2.11725 2.26133 1.87693 2.00611 2.18461 1.84145 2.25710 1.97434 1.85196 1.87145 1.93511 1.93657 1.89010 1.93380 2.32408 2.02530 1.95575 1.92318 2.40425 2.10294 2.09617 2.08408 1.98267 2.13243 2.16808 2.10146 2.09241 2.08929 2.09776 2.08606 2.09936 2.15729 2.26955 1.85634 2.09386 2.09363 2.09569 2.09750 2.09151 2.09417 2.09168 2.09552 2.09597 0.04224 -3.10643 3.14000 -0.00868 1.61432 -0.51105 -2.52815 -1.47367 2.68415 0.66705 0.00937 -3.13316 3.10568 -0.03685 -3.13963 0.00875 -0.00183 -3.13664 3.13897 0.00235 0.00128 -3.14071 3.13855 -0.00344 -0.00025 3.13657 -0.00565 3.13691 0.00115 3.12933 -0.00345 -3.13966 0.00179 -0.00558 3.13587 -0.00017 -3.14121 3.14048 -0.00095 0.00576 -3.13196 3.13987 0.00215 1.80250 -1.34049 -2.40270 0.73749 -0.30158 2.83862 -3.13559 0.00545 0.00104 -3.14110 -3.13673 0.01131 0.00625 -3.12890 3.13523 -0.00868 -0.00774 3.13153 -0.00068 -3.13943 3.13448 -0.00427 0.00367 3.14047 -3.13558 0.00121 -0.00344 -3.14109 3.13530 -0.00234 0.00195 3.13959 -3.13483 0.00281</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">0.000367 0.000058 0.001938 0.000547</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">-7.847976e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 10 11 13 13 14 15 15 16 16 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">17 9 10 14 6 8 12 11 14 8 9 17 24 12 17 11 13 21 22 12 15 16 23 18 25 19 26 20 27 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.247 1.3963 1.4879 1.3949 1.3785 1.3921 1.4525 1.3926 1.3534 1.3432 1.378 1.454 1.0195 1.3318 1.4305 1.4317 1.5247 1.1036 1.1037 1.4283 1.4162 1.4184 1.0879 1.4136 1.0975 1.4117 1.0968 1.4134 1.0953 1.415 1.0953 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 9 10 6 6 8 11 8 3 3 17 12 3 2 2 5 2 2 2 13 13 21 4 4 9 3 3 7 10 10 15 2 2 4 13 13 18 13 13 19 1 1 6 15 15 20 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 14 14 8 12 12 14 9 17 24 24 17 5 5 11 11 13 21 22 21 22 22 9 12 12 7 11 11 15 16 16 4 23 23 18 25 25 19 26 26 6 7 7 20 27 27 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">125.7129 106.0583 128.175 122.7414 104.9208 132.3374 104.0761 117.1831 109.1157 121.3185 129.5646 107.5317 114.9207 125.1848 105.5 129.3137 113.1067 106.0993 107.2319 110.8786 110.9705 108.2956 110.7861 133.1704 116.0432 112.0505 110.2016 137.7479 120.487 120.1063 119.4067 113.577 122.1967 124.2263 120.4054 119.8878 119.7059 120.1934 119.5207 120.2858 123.577 130.0418 106.3811 119.97 119.9571 120.0727 120.1786 119.8354 119.9854 119.8444 120.0648 120.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 12 12 6 12 6 6 8 8 14 14 11 11 9 8 8 3 3 24 24 17 17 12 12 2 2 5 5 2 2 21 21 22 22 4 4 9 9 10 10 16 16 10 10 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 9 9 9 10 10 10 10 10 10 14 14 14 14 6 6 6 6 8 8 12 12 12 12 11 11 14 14 8 9 9 17 17 17 17 12 12 17 17 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 11 5 11 13 21 22 13 21 22 4 23 4 23 17 24 17 24 5 5 7 11 7 11 9 12 2 23 3 2 11 1 7 1 7 3 11 1 6 4 12 4 12 15 16 15 16 15 16 3 7 3 7 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">2.4256 -178.0 179.9326 -0.493 92.4554 -29.3098 -144.8795 -84.4967 153.7382 38.1685 0.4945 -179.5061 177.9196 -2.081 -179.8758 0.4797 -0.0718 -179.7163 179.8666 0.1228 0.0398 -179.9681 179.8168 -0.1911 -0.071 179.6829 -0.2621 179.7386 0.072 179.2768 -0.1931 -179.9024 0.0795 -0.2963 179.6856 0.0096 -179.9793 179.9272 -0.053 0.3633 -179.4369 179.9137 0.1135 103.2717 -76.8064 -137.6878 42.2341 -17.2895 162.6324 -179.6798 0.3093 0.0641 -179.9468 -179.7124 0.6444 0.3652 -179.278 179.6298 -0.49 -0.4475 179.4328 -0.0496 -179.8804 179.5942 -0.2365 0.2153 179.9373 -179.6641 0.0579 -0.1861 -179.9678 179.6445 -0.1372 0.1034 179.885 -179.6182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.714112"
                                 y3="0.654886"
                                 z3="1.041974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.822525"
                                 y3="-1.097743"
                                 z3="-0.789872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.613938"
                                 y3="0.942736"
                                 z3="-0.421435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.740212"
                                 y3="-2.202105"
                                 z3="0.482262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.531801"
                                 y3="0.979012"
                                 z3="-1.315987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.882965"
                                 y3="1.446331"
                                 z3="-0.154517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.685644"
                                 y3="-0.636002"
                                 z3="0.878159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.645142"
                                 y3="1.548847"
                                 z3="-1.152072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.300598"
                                 y3="-0.283032"
                                 z3="-0.736967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.104435"
                                 y3="-0.771489"
                                 z3="-1.446831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.273583"
                                 y3="-0.99353"
                                 z3="0.055517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.546457"
                                 y3="-0.372522"
                                 z3="0.257045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.061078"
                                 y3="-0.142051"
                                 z3="-0.462746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.513346"
                                 y3="-2.248934"
                                 z3="-0.018975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.095365"
                                 y3="-0.902897"
                                 z3="0.098794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.910984"
                                 y3="1.208264"
                                 z3="-0.115863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.592836"
                                 y3="0.457939"
                                 z3="0.674742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.981069"
                                 y3="-0.309124"
                                 z3="1.002875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.798485"
                                 y3="1.794719"
                                 z3="0.79011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.833718"
                                 y3="1.037912"
                                 z3="1.349282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.908679"
                                 y3="-0.073854"
                                 z3="-2.302155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.527157"
                                 y3="-1.702107"
                                 z3="-1.894788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.218212"
                                 y3="-3.05818"
                                 z3="0.129398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.163042"
                                 y3="2.350348"
                                 z3="-0.519803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.216265"
                                 y3="-1.951983"
                                 z3="-0.164141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.101985"
                                 y3="1.79973"
                                 z3="-0.548665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.786696"
                                 y3="-0.898626"
                                 z3="1.439634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.682065"
                                 y3="2.843925"
                                 z3="1.061467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.524465"
                                 y3="1.497633"
                                 z3="2.055558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17469999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">244.7103 14.4979 -4.4685 19.9902 20.9761 -45.2736 21.4409 -1.5005 -2.1348 10.2413</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.772374"
                                 y3="-1.115963"
                                 z3="-0.750535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.597866"
                                 y3="0.90819"
                                 z3="-0.421236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.80873"
                                 y3="-2.247906"
                                 z3="0.476785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.463402"
                                 y3="0.944156"
                                 z3="-1.293444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a7"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                           <atom elementType="C"
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                                 y3="-2.262779"
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                                 y3="-0.88503"
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                           </atom>
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                                 y3="1.227606"
                                 z3="-0.072376">
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                                 x3="5.069162"
                                 y3="-0.289726"
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                           </atom>
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                                 x3="3.840145"
                                 y3="1.821786"
                                 z3="0.818352">
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                           </atom>
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                                 id="a20"
                                 x3="4.915669"
                                 y3="1.064516"
                                 z3="1.339968">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.82014"
                                 y3="-0.090553"
                                 z3="-2.231516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.472338"
                                 y3="-1.707456"
                                 z3="-1.830112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.151849"
                                 y3="-3.080669"
                                 z3="0.110944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.131242"
                                 y3="2.334655"
                                 z3="-0.542384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.27396"
                                 y3="-1.935015"
                                 z3="-0.218072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.089026"
                                 y3="1.814434"
                                 z3="-0.48202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.903682"
                                 y3="-0.877752"
                                 z3="1.362488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7226"
                                 y3="2.873197"
                                 z3="1.102077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.629839"
                                 y3="1.527567"
                                 z3="2.02958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17469999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.016604 0.000000 3.495293 3.945142 0.000000 5.791925 2.299456 3.737431 0.000000 5.798841 2.462922 2.306074 3.666364 0.000000 2.382190 5.307758 1.378511 4.814448 3.600407 0.000000 2.428343 4.817240 2.309928 3.369003 4.229153 2.309476 0.000000 4.765764 3.643607 1.392074 4.252287 1.343242 2.431857 3.670838 0.000000 5.768562 1.396288 2.559603 2.324690 1.378024 3.931429 3.744045 2.322600 0.000000 8.334771 1.487945 5.054433 3.736662 3.060370 6.431786 6.234847 4.397619 2.566923 0.000000 4.860746 2.251167 2.362742 1.392618 2.539399 3.526340 2.574802 2.900039 1.431676 3.701800 0.000000 3.447718 3.581129 1.452485 2.588656 2.939864 2.245241 1.331776 2.602144 2.425965 4.952914 1.428296 0.000000 9.004662 2.513832 5.758682 4.509683 3.786041 7.097255 6.954919 5.055216 3.435997 1.524701 4.509212 5.703027 0.000000 6.963456 1.394894 4.414420 1.353365 3.566707 5.666674 4.581139 4.522900 2.229992 2.593325 2.165121 3.581573 3.401100 0.000000 10.096603 3.481631 6.996623 5.155229 5.145167 8.330619 7.937108 6.407227 4.607865 2.553660 5.473972 6.757458 1.416166 3.948615 0.000000 8.790362 3.250379 5.538206 5.126887 3.608250 6.777367 6.987649 4.694582 3.668092 2.550684 4.807148 5.749632 1.418363 4.277560 2.447405 0.000000 1.247045 5.778799 2.308063 4.679049 4.592280 1.453995 1.430516 3.643485 4.521632 7.088032 3.654443 2.228852 7.776008 5.788464 8.881377 7.602723 0.000000 10.899418 4.699993 7.882984 6.214737 6.102023 9.157578 8.826649 7.277339 5.676315 3.854359 6.499734 7.693924 2.455602 5.121844 1.413556 2.828072 9.719085 0.000000 9.698939 4.528023 6.619608 6.187980 4.873441 7.768450 7.980527 5.823336 4.940599 3.849379 5.945666 6.822547 2.453301 5.376314 2.823735 1.411708 8.563369 2.447576 0.000000 10.717173 5.127532 7.718775 6.669781 5.990305 8.907203 8.846206 7.028302 5.815338 4.361056 6.704147 7.722806 2.836366 5.735741 2.447857 2.450223 9.575282 1.413413 1.415024 0.000000 8.295283 2.083887 4.877845 4.347416 2.676782 6.220280 6.385652 3.988047 2.668360 1.103583 4.002502 5.064619 2.177603 3.386291 3.371151 2.758505 7.057715 4.562556 4.127851 4.865386 0.000000 9.044389 2.098863 5.876520 4.047130 3.992195 7.248546 6.854273 5.308780 3.356853 1.103730 4.297326 5.627472 2.178871 2.768158 2.666408 3.450321 7.806280 4.070512 4.619611 4.868583 1.789095 0.000000 7.935299 2.178581 5.500415 2.161297 4.558570 6.739679 5.521708 5.584150 3.269779 2.905127 3.220527 4.613939 3.558508 1.087852 3.713759 4.660640 6.790817 4.885184 5.635728 5.732313 3.856750 2.719761 0.000000 2.804494 5.999628 2.097790 5.751317 3.993824 1.019504 3.307974 2.678208 4.603543 6.986839 4.417353 3.222215 7.608981 6.509248 8.903590 7.153178 2.245407 9.685484 8.102940 9.327545 6.644828 7.848832 7.593656 0.000000 10.462477 3.635309 7.439562 5.139501 5.647004 8.794074 8.195327 6.942839 4.935965 2.760518 5.679936 7.051917 2.181520 3.845036 1.097507 3.443301 9.245353 2.177208 3.921215 3.440417 3.671135 2.428229 3.341909 9.433063 0.000000 8.094731 3.223802 4.774089 5.081230 2.816146 5.963144 6.472376 3.789384 3.237816 2.747893 4.472803 5.220280 2.178905 4.418773 3.439754 1.096753 6.923285 3.924806 2.181155 3.445567 2.600386 3.790513 5.019157 6.242275 4.347640 0.000000 11.799429 5.554452 8.868347 6.907841 7.135340 10.142839 9.669949 8.321177 6.617620 4.730380 7.346729 8.581573 3.446498 5.797677 2.178126 3.923404 10.629938 1.095342 3.441188 2.179239 5.496532 4.759751 5.385084 10.707371 2.504390 5.020127 0.000000 9.764256 5.296168 6.791908 6.866559 5.194451 7.819499 8.263074 5.952456 5.471611 4.724468 6.461339 7.155552 3.444446 6.194769 3.919072 2.175157 8.688959 3.440343 1.095345 2.179755 4.849330 5.580615 6.560459 8.042208 5.016542 2.509762 4.346787 0.000000 11.497997 6.189690 8.607279 7.623683 6.964944 9.737956 9.700613 7.931437 6.828259 5.456508 7.665343 8.626680 3.931820 6.741339 3.440981 3.442507 10.394539 2.179246 2.180973 1.095454 5.940459 5.944107 6.705923 10.126455 4.345092 4.350607 2.511088 2.511682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8905025 0.1679733 0.1567296</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= 207 207 208 208 208 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 8274 LenP2D= 27328.</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= 218 RedAO= T EigKep= 1.05D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29.</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">-919.509641891879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.309956804010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.199685087870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.230776009825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.920819205815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.723377636738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.492601626914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.792998442105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069620805367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.878399956506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085401514400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.885697568503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007297611998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888213443839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002515875336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888596671631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383227793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888619085952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022414321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888621251147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002165194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888629987619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008736472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888629967580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630268659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630424093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630445059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630449141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630449142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630449186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.888630449189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.888630449</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">9.163164451918e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.977816336523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.724001883493e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   402653184 MDV=   117565133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565133 LenY=   117517168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.28204973e+00 4.57686556e-01 -1.20621929e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072006895 0.004309228 0.028074408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006598972 -0.004981902 -0.000716712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086931 -0.029782319 0.016477425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795596 -0.009502405 0.005241611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081142596 -0.046165973 -0.009340305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021685081 -0.015522366 -0.000807941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006330298 -0.003624876 0.004756311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059182426 0.057859313 -0.006102343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026869954 0.006812258 0.006485401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659613 -0.000187289 -0.014937095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012011539 0.002192086 -0.005895668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007995715 0.017341496 -0.006021254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001743122 -0.004683916 -0.008715573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009664525 0.017357995 -0.007183087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209245 -0.003943046 -0.000640178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005321394 0.005794105 -0.002132212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067508570 -0.001086788 -0.027965098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008501797 -0.006246660 0.005427761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112578 0.010513912 0.002809393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007299030 0.004219752 0.007196258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069767 -0.006112906 0.009176047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003973895 0.004428317 0.005272856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001857550 -0.001827317 0.000035392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003086403 0.003842987 -0.000827171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326003 -0.005503521 -0.002409012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002513523 0.001250558 -0.002294174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003110334 -0.001992751 0.001667319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221268 0.003608535 0.000871781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002670714 0.001633495 0.002495859</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081142596</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019215776</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">-919.906361566076</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906430807145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069241069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906427498954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003308191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906431958489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004459534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432080285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432129072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432132317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432133317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432133439</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">-919.906432133408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-919.906432133</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">9.158687554516e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.963756773945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.717185391903e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   402653184 MDV=   117565133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565133 LenY=   117517168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.158687554516D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1947.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T11:04:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N N N N N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.149465 -0.117871 -0.196613 -0.018900 -0.053136 -0.333400 -0.080806 -0.047252 0.101214 -0.601665 -0.072242 0.292260 0.505607 -0.185024 -0.413870 -0.364478 0.082522 -0.223019 -0.229340 -0.232014 0.261333 0.238303 0.277793 0.345426 0.235537 0.266297 0.235631 0.237568 0.239604</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13254 0.85915 0.98070 0.83832 1.03204 1.24424 1.09847 0.22040 0.41460 0.37414 1.15925 0.83091 0.83618 0.69714 0.99253 1.00342 1.07742 0.10820 0.10646 0.31227 1.15938 0.83077 0.84985 0.71144 0.92880 1.00639 1.07610 0.11550 0.20029 0.30421 1.15988 0.83016 0.89775 0.78553 0.94203 1.00096 0.94429 0.00917 0.18064 0.26734 1.15993 0.83003 0.90581 0.77680 0.96496 0.93858 0.96131 0.13870 0.11836 0.28519 1.15921 0.83109 0.83398 0.73396 0.88850 1.04344 1.14742 0.09287 0.23605 0.36568 1.15984 0.83018 0.89441 0.77508 0.89672 1.03965 0.96718 -0.03177 0.26540 0.28234 1.16036 0.82960 0.94126 0.85772 0.81224 1.03322 0.88738 0.05715 0.24586 0.22237 1.17424 0.81412 0.76570 0.28727 0.85992 0.86841 0.87978 0.01796 0.02850 0.17866 1.17427 0.81416 0.72972 0.75083 0.78737 0.96654 0.90115 0.07825 0.23706 0.14338 1.17424 0.81395 0.75786 0.41913 0.90721 0.86349 0.85546 -0.00247 0.08896 0.18916 1.17443 0.81389 0.78599 0.27263 0.94023 0.79467 0.82194 -0.02716 -0.01277 0.13432 1.17439 0.81405 0.75584 0.36983 0.86182 0.90532 0.81996 -0.05192 -0.20831 0.06142 1.17443 0.81416 0.78454 0.43775 0.90067 0.86483 0.79794 0.11665 0.12890 0.17053 1.17440 0.81406 0.75302 0.55408 0.86658 0.91880 0.82420 0.10766 0.20921 0.18319 1.17439 0.81404 0.75365 0.56378 0.88330 0.90454 0.82378 0.18497 0.08477 0.17009 1.17451 0.81423 0.79295 0.19696 0.87432 0.81717 0.79828 0.08196 0.19722 0.16784 1.17442 0.81415 0.75688 0.52152 0.87721 0.90851 0.81739 0.16505 0.02652 0.15894 1.17442 0.81414 0.75671 0.52638 0.85830 0.92962 0.81474 0.04655 0.15597 0.14913 1.17443 0.81417 0.75741 0.53494 0.87135 0.90304 0.82448 0.13074 0.01934 0.19895 0.50731 0.22967 0.51184 0.25083 0.50981 0.21374 0.47638 0.17005 0.51587 0.25571 0.51263 0.22418 0.51524 0.25187 0.51509 0.25065 0.51504 0.24853</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N N N N N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.194599 -0.123781 -0.182728 -0.017751 -0.079660 -0.332189 -0.079053 -0.047173 0.125435 -0.582739 -0.066988 0.301821 0.497600 -0.190405 -0.405207 -0.357305 0.084551 -0.220595 -0.225943 -0.228853 0.263020 0.237330 0.276458 0.353572 0.228413 0.263199 0.232882 0.234257 0.236429</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">3.48740993e+00 4.64056263e-01 -1.23199252e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.8641 1.1795 -3.1314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4747</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.1602 -108.8663 -117.6621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1829 17.9906 8.4176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.9307 12.3632 3.5675 -16.1829 17.9906 8.4176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">288.3256 15.7151 -3.6412 22.2495 20.2490 -46.4748 19.7480 -0.9911 -2.6663 12.2529</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8537.9571 -1076.0351 -579.7844 -48.0400 635.7827 -37.2509 28.8384 -35.9646 11.0058 -1263.8729 -1333.2018 -296.8272 19.6912 36.5401 29.3999</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">-919.9064321</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.497E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.04E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.8440707,9.1917412,2.6523295,-12.0315977,13.3755963,6.2582596</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N7O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.4874099 0.4640563 -1.2319925</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="-5.78824203"
                        y3="0.6661411"
                        z3="0.98588407">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003833 -0.000069794 0.000052447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000127961 0.000079634 -0.000093069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000165123 0.000029494 -0.000112891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000141183 -0.000081695 -0.000023070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000189899 0.000143565 0.000004901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000139241 -0.000116849 0.000046431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000225115 -0.000087635 -0.000048486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000200441 -0.000304613 0.000091195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024442 -0.000081030 0.000018906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026961 0.000043387 -0.000029412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000217391 -0.000078076 0.000007636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000151627 0.000026809 0.000082450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004601 -0.000047096 -0.000064222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000104253 0.000230821 0.000074508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014903 -0.000018879 -0.000002201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000056975 -0.000012100 -0.000017607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000248676 0.000228907 -0.000046857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000047314 -0.000024049 0.000002705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005880 0.000057640 0.000007462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000027606 0.000016154 0.000036215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000022719 -0.000006333 0.000016665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015830 0.000036807 0.000031928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010498 0.000011707 -0.000007991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009211 0.000028054 -0.000017577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002048 -0.000038202 -0.000021023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014406 0.000018439 -0.000016442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021322 -0.000017978 0.000005950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004673 0.000023232 0.000005701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000019182 0.000009679 0.000015746</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.7723738"
                        y3="-1.11596293"
                        z3="-0.75053502"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.59786565"
                        y3="0.90818986"
                        z3="-0.42123604"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.80873024"
                        y3="-2.24790598"
                        z3="0.476785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.46340156"
                        y3="0.94415643"
                        z3="-1.29344439"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.85358812"
                        y3="1.42314408"
                        z3="-0.1798296"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.74946548"
                        y3="-0.64520479"
                        z3="0.8423114"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.63301425"
                        y3="1.59045834"
                        z3="-1.15706305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35668714"
                        y3="-0.29590939"
                        z3="-0.70200659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0661886"
                        y3="-0.774961"
                        z3="-1.40149028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.32538181"
                        y3="-1.02333279"
                        z3="0.06100225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59001115"
                        y3="-0.38438726"
                        z3="0.24125573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0658747"
                        y3="-0.1328948"
                        z3="-0.44593209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.447744"
                        y3="-2.26277932"
                        z3="-0.02585715"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.14682451"
                        y3="-0.88502998"
                        z3="0.07499752"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9201049"
                        y3="1.22760578"
                        z3="-0.07237619"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6136903"
                        y3="0.47179244"
                        z3="0.61469886"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.06916193"
                        y3="-0.28972617"
                        z3="0.9655297"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.84014495"
                        y3="1.82178602"
                        z3="0.81835179"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9156691"
                        y3="1.06451633"
                        z3="1.3399682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8201399"
                        y3="-0.09055283"
                        z3="-2.23151558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47233751"
                        y3="-1.70745555"
                        z3="-1.83011162"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.15184853"
                        y3="-3.080669"
                        z3="0.11094376"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1312419"
                        y3="2.33465455"
                        z3="-0.54238357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.27395996"
                        y3="-1.93501538"
                        z3="-0.2180721"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.08902558"
                        y3="1.81443387"
                        z3="-0.4820197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.90368185"
                        y3="-0.87775245"
                        z3="1.36248826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72259958"
                        y3="2.87319692"
                        z3="1.10207694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.62983924"
                        y3="1.52756689"
                        z3="2.02957951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17469999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9N7O)]</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="-5.78824"
                        y3="0.66614"
                        z3="0.98588"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.77237"
                        y3="-1.11596"
                        z3="-0.75054"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.59787"
                        y3="0.90819"
                        z3="-0.42124"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.80873"
                        y3="-2.24791"
                        z3="0.47679"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.4634"
                        y3="0.94416"
                        z3="-1.29344"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.85359"
                        y3="1.42314"
                        z3="-0.17983"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.74947"
                        y3="-0.64521"
                        z3="0.84231"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.63301"
                        y3="1.59046"
                        z3="-1.15706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35669"
                        y3="-0.29591"
                        z3="-0.70201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06619"
                        y3="-0.77496"
                        z3="-1.40149"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.32538"
                        y3="-1.02333"
                        z3="0.0610"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59001"
                        y3="-0.38439"
                        z3="0.24126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06588"
                        y3="-0.1329"
                        z3="-0.44593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44774"
                        y3="-2.26278"
                        z3="-0.02586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.14682"
                        y3="-0.88503"
                        z3="0.0750"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92011"
                        y3="1.22761"
                        z3="-0.07238"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.61369"
                        y3="0.47179"
                        z3="0.6147"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.06916"
                        y3="-0.28973"
                        z3="0.96553"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.84015"
                        y3="1.82179"
                        z3="0.81835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.91567"
                        y3="1.06452"
                        z3="1.33997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.82014"
                        y3="-0.09055"
                        z3="-2.23152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47234"
                        y3="-1.70746"
                        z3="-1.83011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.15185"
                        y3="-3.08067"
                        z3="0.11094"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13124"
                        y3="2.33466"
                        z3="-0.54238"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.27396"
                        y3="-1.93502"
                        z3="-0.21807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.08903"
                        y3="1.81443"
                        z3="-0.48202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.90368"
                        y3="-0.87775"
                        z3="1.36249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7226"
                        y3="2.8732"
                        z3="1.10208"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.62984"
                        y3="1.52757"
                        z3="2.02958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C12H9N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17469999999986</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/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4551.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=000259120-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">000259120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000302 0.000093 0.087681 0.031925</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">-2.841899e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1410.7962277074</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-5.788242"
                                 y3="0.666141"
                                 z3="0.985884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.772374"
                                 y3="-1.115963"
                                 z3="-0.750535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.597866"
                                 y3="0.90819"
                                 z3="-0.421236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.80873"
                                 y3="-2.247906"
                                 z3="0.476785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.463402"
                                 y3="0.944156"
                                 z3="-1.293444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.853588"
                                 y3="1.423144"
                                 z3="-0.17983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.749465"
                                 y3="-0.645205"
                                 z3="0.842311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.633014"
                                 y3="1.590458"
                                 z3="-1.157063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.356687"
                                 y3="-0.295909"
                                 z3="-0.702007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.066189"
                                 y3="-0.774961"
                                 z3="-1.40149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.325382"
                                 y3="-1.023333"
                                 z3="0.061002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.590011"
                                 y3="-0.384387"
                                 z3="0.241256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.065875"
                                 y3="-0.132895"
                                 z3="-0.445932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.447744"
                                 y3="-2.262779"
                                 z3="-0.025857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.146825"
                                 y3="-0.88503"
                                 z3="0.074998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.920105"
                                 y3="1.227606"
                                 z3="-0.072376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.61369"
                                 y3="0.471792"
                                 z3="0.614699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.069162"
                                 y3="-0.289726"
                                 z3="0.96553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.840145"
                                 y3="1.821786"
                                 z3="0.818352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.915669"
                                 y3="1.064516"
                                 z3="1.339968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.82014"
                                 y3="-0.090553"
                                 z3="-2.231516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.472338"
                                 y3="-1.707456"
                                 z3="-1.830112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.151849"
                                 y3="-3.080669"
                                 z3="0.110944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.131242"
                                 y3="2.334655"
                                 z3="-0.542384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.27396"
                                 y3="-1.935015"
                                 z3="-0.218072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.089026"
                                 y3="1.814434"
                                 z3="-0.48202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.903682"
                                 y3="-0.877752"
                                 z3="1.362488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7226"
                                 y3="2.873197"
                                 z3="1.102077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.629839"
                                 y3="1.527567"
                                 z3="2.02958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17469999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.016604 0.000000 3.495293 3.945143 0.000000 5.791925 2.299456 3.737431 0.000000 5.798840 2.462922 2.306074 3.666364 0.000000 2.382190 5.307758 1.378511 4.814448 3.600406 0.000000 2.428344 4.817240 2.309928 3.369003 4.229152 2.309476 0.000000 4.765764 3.643607 1.392074 4.252287 1.343242 2.431857 3.670838 0.000000 5.768562 1.396289 2.559603 2.324690 1.378023 3.931428 3.744044 2.322599 0.000000 8.334771 1.487946 5.054434 3.736662 3.060371 6.431787 6.234847 4.397619 2.566923 0.000000 4.860746 2.251167 2.362742 1.392618 2.539399 3.526340 2.574802 2.900038 1.431677 3.701800 0.000000 3.447718 3.581129 1.452485 2.588656 2.939863 2.245241 1.331776 2.602144 2.425966 4.952914 1.428296 0.000000 9.004662 2.513832 5.758683 4.509683 3.786042 7.097256 6.954918 5.055216 3.435997 1.524701 4.509213 5.703027 0.000000 6.963456 1.394894 4.414421 1.353365 3.566707 5.666674 4.581138 4.522899 2.229992 2.593325 2.165120 3.581572 3.401100 0.000000 10.096603 3.481631 6.996624 5.155229 5.145167 8.330619 7.937108 6.407227 4.607865 2.553660 5.473972 6.757458 1.416167 3.948615 0.000000 8.790362 3.250379 5.538207 5.126887 3.608250 6.777367 6.987649 4.694582 3.668092 2.550684 4.807148 5.749632 1.418364 4.277560 2.447405 0.000000 1.247045 5.778799 2.308062 4.679049 4.592279 1.453995 1.430515 3.643485 4.521632 7.088032 3.654442 2.228851 7.776008 5.788463 8.881377 7.602723 0.000000 10.899418 4.699993 7.882984 6.214737 6.102024 9.157578 8.826649 7.277339 5.676315 3.854359 6.499734 7.693924 2.455602 5.121844 1.413556 2.828072 9.719085 0.000000 9.698939 4.528023 6.619609 6.187980 4.873442 7.768450 7.980526 5.823336 4.940599 3.849378 5.945667 6.822547 2.453301 5.376313 2.823735 1.411708 8.563369 2.447576 0.000000 10.717173 5.127532 7.718775 6.669780 5.990305 8.907203 8.846206 7.028302 5.815338 4.361055 6.704147 7.722805 2.836366 5.735741 2.447856 2.450222 9.575282 1.413413 1.415024 0.000000 8.295283 2.083887 4.877846 4.347416 2.676783 6.220280 6.385652 3.988047 2.668360 1.103584 4.002502 5.064620 2.177604 3.386291 3.371152 2.758505 7.057715 4.562556 4.127851 4.865386 0.000000 9.044389 2.098864 5.876521 4.047131 3.992196 7.248547 6.854273 5.308780 3.356854 1.103730 4.297326 5.627473 2.178872 2.768158 2.666409 3.450322 7.806281 4.070512 4.619611 4.868583 1.789096 0.000000 7.935299 2.178581 5.500416 2.161297 4.558570 6.739680 5.521708 5.584150 3.269780 2.905127 3.220528 4.613939 3.558508 1.087852 3.713759 4.660640 6.790816 4.885184 5.635728 5.732312 3.856751 2.719762 0.000000 2.804495 5.999628 2.097790 5.751318 3.993824 1.019505 3.307975 2.678209 4.603543 6.986839 4.417353 3.222216 7.608981 6.509248 8.903591 7.153178 2.245408 9.685485 8.102941 9.327545 6.644829 7.848833 7.593657 0.000000 10.462477 3.635308 7.439562 5.139500 5.647004 8.794074 8.195326 6.942838 4.935965 2.760517 5.679936 7.051917 2.181519 3.845036 1.097507 3.443301 9.245353 2.177208 3.921215 3.440416 3.671135 2.428229 3.341908 9.433063 0.000000 8.094731 3.223802 4.774089 5.081230 2.816147 5.963144 6.472376 3.789384 3.237816 2.747892 4.472804 5.220281 2.178905 4.418773 3.439755 1.096753 6.923285 3.924806 2.181155 3.445566 2.600387 3.790513 5.019157 6.242276 4.347640 0.000000 11.799429 5.554452 8.868347 6.907841 7.135340 10.142839 9.669949 8.321177 6.617620 4.730380 7.346729 8.581573 3.446497 5.797677 2.178125 3.923404 10.629937 1.095342 3.441188 2.179239 5.496532 4.759751 5.385083 10.707371 2.504390 5.020127 0.000000 9.764257 5.296169 6.791909 6.866559 5.194452 7.819499 8.263074 5.952456 5.471612 4.724468 6.461339 7.155552 3.444446 6.194769 3.919072 2.175157 8.688959 3.440342 1.095346 2.179755 4.849331 5.580615 6.560459 8.042208 5.016542 2.509762 4.346786 0.000000 11.497997 6.189690 8.607279 7.623683 6.964944 9.737956 9.700613 7.931436 6.828259 5.456508 7.665343 8.626680 3.931820 6.741339 3.440980 3.442507 10.394539 2.179246 2.180973 1.095454 5.940459 5.944107 6.705923 10.126455 4.345092 4.350607 2.511088 2.511681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9N7O</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="-5.766457"
                                 y3="-0.486938"
                                 z3="-1.032972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.834162"
                                 y3="1.142673"
                                 z3="0.701651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.60019"
                                 y3="-0.778071"
                                 z3="0.418602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.695071"
                                 y3="2.275375"
                                 z3="-0.589059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.476854"
                                 y3="-0.849944"
                                 z3="1.315406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.870427"
                                 y3="-1.259793"
                                 z3="0.184645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.685371"
                                 y3="0.759406"
                                 z3="-0.920918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.666572"
                                 y3="-1.461362"
                                 z3="1.192773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.321854"
                                 y3="0.360045"
                                 z3="0.67443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.109078"
                                 y3="0.785467"
                                 z3="1.380602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.257497"
                                 y3="1.087423"
                                 z3="-0.128809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.541489"
                                 y3="0.48474"
                                 z3="-0.296642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.095437"
                                 y3="0.070594"
                                 z3="0.463669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.556195"
                                 y3="2.268609"
                                 z3="-0.073419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.206613"
                                 y3="0.763282"
                                 z3="-0.075776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.906714"
                                 y3="-1.298581"
                                 z3="0.14508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.589614"
                                 y3="-0.317194"
                                 z3="-0.657007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.11664"
                                 y3="0.100437"
                                 z3="-0.930543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.814486"
                                 y3="-1.960234"
                                 z3="-0.709955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.920423"
                                 y3="-1.262263"
                                 z3="-1.250358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.831572"
                                 y3="0.145006"
                                 z3="2.23541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.542784"
                                 y3="1.720727"
                                 z3="1.774821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.289265"
                                 y3="3.055749"
                                 z3="-0.236028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.18274"
                                 y3="-2.145455"
                                 z3="0.581448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.366841"
                                 y3="1.819664"
                                 z3="0.175032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.052013"
                                 y3="-1.83931"
                                 z3="0.569304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.974697"
                                 y3="0.642775"
                                 z3="-1.342103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.663701"
                                 y3="-3.017975"
                                 z3="-0.95126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.62499"
                                 y3="-1.777611"
                                 z3="-1.91219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.17469999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8905026 0.1679733 0.1567296</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= 9591 NPrTT= 50533 LenC2= 8274 LenP2D= 27328.</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= 218 RedAO= T EigKep= 1.05D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 207 207 207 208 208 MxSgAt= 29 MxSgA2= 29.</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">-919.513864479172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.842392399836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.671472079336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.039766118088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.197373718252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.685389803513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645623685426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.755058946751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069669143238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.886198330098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131139383348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.900431291010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014232960912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.905689313718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005258022708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906395108094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705794376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906436358739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041250645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906447017952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010659212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433106980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013910972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906432785294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000321686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433413111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433479305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433553212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433555241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433555452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433555468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.906433555483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-919.906433555</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">9.158687625640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.963756897936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.717185474109e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290340028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164152 IEndB=      164152 NGot=   402653184 MDV=   117564777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117564777 LenY=   117516812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652672 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=290184739.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 9.71D+02 2.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 4.09D+02 3.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 2.14D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 2.46D-03 5.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 7.60D-07 6.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 7.82D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 1.17D-14 3.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 90 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 189.44 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">288.618 29.484 166.254 8.694 -6.417 113.442</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.826 86.353 389.130 66.840 -43.743 245.376</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">PT1956.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T11:13:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.75249 -14.16050 -14.12483 -14.10617 -14.09959 -14.08296 -14.03567 -14.01917 -10.04159 -10.02555 -10.01408 -10.00304 -9.98744 -9.98321 -9.94406 -9.93252 -9.92955 -9.92870 -9.92813 -9.92755 -1.06889 -1.00062 -0.98250 -0.95078 -0.87457 -0.86780 -0.81183 -0.80041 -0.77518 -0.73266 -0.69801 -0.67464 -0.67144 -0.65397 -0.60881 -0.59332 -0.57284 -0.56675 -0.55167 -0.53020 -0.50005 -0.49490 -0.49108 -0.48267 -0.45828 -0.44625 -0.43659 -0.42837 -0.42563 -0.39864 -0.39626 -0.38969 -0.38241 -0.37221 -0.34763 -0.34358 -0.34218 -0.33595 -0.32252 -0.32017 -0.28622 -0.28038 -0.25905 -0.25697 -0.24961 -0.24698 -0.24215 -0.23069 -0.21932</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.12973 -0.08950 -0.06724 -0.06214 -0.04635 -0.00347 0.01761 0.04283 0.05300 0.05609 0.06159 0.06463 0.07122 0.07978 0.08750 0.09188 0.11042 0.11233 0.12213 0.12281 0.12633 0.13225 0.14812 0.16323 0.17027 0.17759 0.19101 0.19824 0.20331 0.21363 0.22439 0.22644 0.23514 0.24450 0.25273 0.25425 0.26116 0.26633 0.27143 0.27775 0.28217 0.28981 0.29747 0.30631 0.31188 0.31236 0.32199 0.32832 0.33659 0.34639 0.35355 0.35402 0.36371 0.37155 0.37603 0.37969 0.38328 0.39511 0.39819 0.40364 0.41471 0.41528 0.42956 0.44630 0.45512 0.46471 0.46648 0.46944 0.47076 0.47690 0.49221 0.50767 0.51128 0.53230 0.54280 0.56254 0.57539 0.59003 0.59130 0.60387 0.60488 0.61975 0.62067 0.63633 0.63790 0.65255 0.66792 0.68133 0.69371 0.71562 0.71853 0.75024 0.76028 0.77907 0.78777 0.80169 0.81503 0.83851 0.85213 0.87289 0.88315 0.88853 0.90989 0.92712 0.94562 0.96886 0.97787 0.98825 0.99989 1.01669 1.07390 1.08018 1.09236 1.11393 1.13643 1.16222 1.18260 1.20883 1.24275 1.27339 1.31804 1.33594 1.41399 1.43061 1.43815 1.47943 1.48405 1.56532 1.64052 22.26639 22.31393 22.41110 22.44047 22.50257 22.53144 22.54999 22.58182 22.62855 22.64831 22.67862 22.75338 31.30944 31.38688 31.43954 31.45777 31.48793 31.52293 31.53941 41.52750</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N N N N N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.194602 -0.123742 -0.182706 -0.017764 -0.079612 -0.332184 -0.079031 -0.047180 0.125330 -0.582820 -0.066922 0.301765 0.497640 -0.190383 -0.405223 -0.357257 0.084553 -0.220602 -0.225945 -0.228858 0.263027 0.237362 0.276443 0.353567 0.228397 0.263190 0.232878 0.234258 0.236419</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N N N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.194602 -0.123742 -0.182706 -0.017764 -0.079612 0.021383 -0.079031 -0.047180 0.125330 -0.082431 -0.066922 0.301765 0.497640 0.086060 -0.176827 -0.094067 0.084553 0.012276 0.008314 0.007561</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">3.45713104e+00 -5.30151908e-01 1.28911388e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88617712e+02 2.94840082e+01 1.66253518e+02 8.69398596e+00 -6.41721111e+00 1.13442153e+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">-7.6464 -0.0009 -0.0008 -0.0005 3.7755 5.9342 14.0761 34.3786 35.8435</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">11.1682 34.3684 35.8339 82.5180 148.8421 151.1999 154.7308 206.4633 253.9116 256.3029 293.9888 340.3162 347.4105 403.3004 411.4703 428.0284 453.9864 486.3298 530.4050 532.7332 556.8251 584.1666 616.3900 634.4268 645.7222 655.2348 695.5499 703.5187 712.6320 748.6751 751.1279 777.9414 814.1507 820.5116 832.7939 859.5425 864.8095 928.4371 932.8545 949.2065 984.5935 990.3944 1004.1686 1009.9853 1019.1037 1027.3551 1071.1765 1086.0731 1124.9743 1175.2254 1176.7493 1192.4845 1203.4157 1214.3677 1261.3810 1307.2440 1317.8188 1334.8689 1337.3311 1348.0044 1357.0521 1366.9058 1386.1901 1430.0756 1443.9644 1458.5497 1480.4117 1489.3574 1596.9380 1614.2545 1640.3634 1702.9128 3029.1416 3089.7430 3116.9510 3127.9757 3138.9577 3152.0217 3168.3972 3238.9770 3602.0111</array>
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                  <atom elementType="N"
                        id="a3"
                        x3="-2.597866"
                        y3="0.90819"
                        z3="-0.421236"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.80873"
                        y3="-2.247906"
                        z3="0.476785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.463402"
                        y3="0.944156"
                        z3="-1.293444"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.853588"
                        y3="1.423144"
                        z3="-0.17983"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.749465"
                        y3="-0.645205"
                        z3="0.842311"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.633014"
                        y3="1.590458"
                        z3="-1.157063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.356687"
                        y3="-0.295909"
                        z3="-0.702007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.066189"
                        y3="-0.774961"
                        z3="-1.40149"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.325382"
                        y3="-1.023333"
                        z3="0.061002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.590011"
                        y3="-0.384387"
                        z3="0.241256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.065875"
                        y3="-0.132895"
                        z3="-0.445932"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.447744"
                        y3="-2.262779"
                        z3="-0.025857"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.146825"
                        y3="-0.88503"
                        z3="0.074998"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.920105"
                        y3="1.227606"
                        z3="-0.072376"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.61369"
                        y3="0.471792"
                        z3="0.614699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.069162"
                        y3="-0.289726"
                        z3="0.96553"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.840145"
                        y3="1.821786"
                        z3="0.818352"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.915669"
                        y3="1.064516"
                        z3="1.339968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.82014"
                        y3="-0.090553"
                        z3="-2.231516"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.472338"
                        y3="-1.707456"
                        z3="-1.830112"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.151849"
                        y3="-3.080669"
                        z3="0.110944"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.131242"
                        y3="2.334655"
                        z3="-0.542384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.27396"
                        y3="-1.935015"
                        z3="-0.218072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.089026"
                        y3="1.814434"
                        z3="-0.48202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.903682"
                        y3="-0.877752"
                        z3="1.362488"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7226"
                        y3="2.873197"
                        z3="1.102077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.629839"
                        y3="1.527567"
                        z3="2.02958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.17469999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,16,10,14,13,11,12,9,17,4,7,5,6,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.2,20.1/rA:29O1NNN2N2NN2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;s3s5;s2s5;s2;s4s9;s3s7s11;s10;s2s4;s13;s13;s1s6s7;s15;s16;s18s19;s10;s10;s14;s6;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
