<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118799</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.28232"
                        y3="-0.22427"
                        z3="0.84761"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.28859"
                        y3="-0.32393"
                        z3="-0.99756"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.39388"
                        y3="0.27005"
                        z3="-0.38863"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.40102"
                        y3="0.30464"
                        z3="0.17747"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.17453"
                        y3="1.87711"
                        z3="-0.13218"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.17864"
                        y3="1.8749"
                        z3="-0.26241"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70156"
                        y3="-0.95923"
                        z3="-0.12551"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71055"
                        y3="-0.94769"
                        z3="0.05638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.39327"
                        y3="-2.17973"
                        z3="-0.08577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40429"
                        y3="-2.16359"
                        z3="0.15616"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67702"
                        y3="0.5561"
                        z3="0.13002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68299"
                        y3="0.53194"
                        z3="-0.37223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6908"
                        y3="-3.37726"
                        z3="0.05562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.70382"
                        y3="-3.3706"
                        z3="0.15234"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.59922"
                        y3="2.07017"
                        z3="0.25579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8239"
                        y3="2.53232"
                        z3="-1.41824"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.60252"
                        y3="2.02481"
                        z3="-0.67184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.82857"
                        y3="2.67145"
                        z3="0.94139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.89138"
                        y3="0.95787"
                        z3="-0.94834"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.89801"
                        y3="1.0507"
                        z3="0.65625"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.48467"
                        y3="-2.18346"
                        z3="-0.15576"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.49566"
                        y3="-2.15747"
                        z3="0.22608"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.23544"
                        y3="-4.3201"
                        z3="0.08255"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24999"
                        y3="-4.30946"
                        z3="0.23304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.7588"
                        y3="3.13395"
                        z3="0.4938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.31204"
                        y3="1.75947"
                        z3="-0.52286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.82168"
                        y3="1.48166"
                        z3="1.16907"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31202"
                        y3="3.52098"
                        z3="-1.47704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.73703"
                        y3="2.71554"
                        z3="-1.46406"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.12648"
                        y3="1.95241"
                        z3="-2.30563"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76017"
                        y3="3.0550"
                        z3="-1.02901"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.31685"
                        y3="1.80528"
                        z3="0.13595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.82471"
                        y3="1.33695"
                        z3="-1.51291"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.13434"
                        y3="2.19713"
                        z3="1.88841"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.31417"
                        y3="3.66156"
                        z3="0.88611"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.74131"
                        y3="2.85602"
                        z3="0.96845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</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/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-31025.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=000118799.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118799</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 7 11 19 8 12 20 11 15 16 12 17 18 8 9 10 13 21 14 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2208 1.2208 1.4351 1.4133 1.0193 1.4352 1.4132 1.0192 1.4357 1.4891 1.4853 1.4357 1.4891 1.4853 1.4238 1.4034 1.4034 1.3955 1.0936 1.3955 1.0936 1.398 1.0892 1.0892 1.1017 1.1004 1.109 1.1042 1.1032 1.1024 1.1017 1.1004 1.109 1.1024 1.1042 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 11 8 8 12 11 11 15 12 12 17 3 3 8 4 4 7 7 7 13 8 8 14 1 1 3 2 2 4 9 9 14 10 10 13 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 19 19 12 20 20 15 16 16 17 18 18 8 9 9 7 10 10 13 21 21 14 22 22 3 5 5 4 6 6 14 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">122.9616 116.16 120.834 122.9524 116.1628 120.8403 113.7801 118.8293 113.218 113.7804 118.8331 113.2166 119.6641 120.819 119.4878 119.6693 120.8091 119.4924 120.0683 119.5384 120.3902 120.0676 119.5373 120.392 122.4471 121.5806 115.7105 122.444 121.5815 115.7126 120.3364 119.5785 120.0833 120.3336 119.5802 120.0845 108.6658 113.502 109.7343 109.3704 107.7839 107.6338 109.6778 109.9868 113.5858 106.5361 107.8675 108.9264 108.6686 113.5018 109.7335 109.3684 107.7849 107.6329 113.5854 109.6733 109.9926 107.8687 108.9224 106.538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">11 11 19 19 7 7 19 19 12 12 20 20 8 8 20 20 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 3 3 9 9 3 3 8 8 4 4 7 7 7 7 21 21 8 8 22 22 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">8 9 8 9 1 5 1 5 7 10 7 10 2 6 2 6 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 4 10 4 10 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">143.0538 -38.9206 -34.5389 143.4867 -0.4778 -174.6815 177.0057 2.802 142.963 -39.0132 -34.623 143.4008 -0.4743 -174.6766 177.0022 2.7999 14.1848 -171.5568 151.4321 -34.3095 -152.6578 85.4274 -35.0328 67.6662 -54.2485 -174.7087 -177.9833 65.1632 -57.2075 -40.5109 -157.3645 80.2648 14.1912 -171.552 151.4411 -34.302 -152.6759 85.41 -35.0484 67.6434 -54.2707 -174.7291 -57.2812 -178.0551 65.0882 80.1944 -40.5794 -157.4361 -9.417 172.533 172.5309 -5.5191 -174.4381 6.1997 3.5909 -175.7713 -174.4416 6.1974 3.5856 -175.7754 0.2919 179.8191 179.6486 -0.8242 0.2974 179.8268 179.6529 -0.8177 -2.2775 178.1955 178.1977 -1.3293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9234 LenP2D= 29542.</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= 216 RedAO= T EigKep= 5.98D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 20 out of a maximum of 178</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00079 0.00086 0.00170 0.00383 0.00538 0.00651 0.00775 0.01003 0.01292 0.01304 0.01363 0.01466 0.01511 0.01533 0.01809 0.01826 0.02072 0.02087 0.02099 0.02136 0.02138 0.02150 0.02461 0.05363 0.05606 0.06848 0.06879 0.07075 0.07092 0.07108 0.07382 0.07425 0.07514 0.15313 0.15673 0.15750 0.15823 0.15911 0.15988 0.15999 0.16000 0.16001 0.16005 0.16008 0.16017 0.16026 0.16030 0.16070 0.16178 0.16207 0.16582 0.21709 0.22398 0.22551 0.23248 0.24442 0.24521 0.24884 0.25001 0.25005 0.25733 0.26402 0.27644 0.30365 0.32004 0.32709 0.33006 0.33155 0.33228 0.33323 0.33342 0.33419 0.33431 0.33491 0.33511 0.33513 0.33645 0.33870 0.33962 0.34143 0.34392 0.34448 0.34911 0.34915 0.35662 0.37525 0.39898 0.40978 0.41317 0.41643 0.42540 0.43939 0.44232 0.44405 0.44729 0.45756 0.45910 0.46362 0.52152 0.53895 0.82920 0.94950</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.47335426D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00280866 0.00000449 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000251 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.39994 2.39844 2.69957 2.66063 1.93218 2.70879 2.66459 1.93238 2.65353 2.78097 2.77514 2.65344 2.78100 2.77524 2.70548 2.67524 2.67158 2.66592 2.06236 2.66606 2.06290 2.67158 2.06995 2.06963 2.09258 2.09185 2.07975 2.08140 2.10062 2.09662 2.09233 2.09196 2.07972 2.09722 2.08139 2.10010 2.21123 1.99284 2.06624 2.19669 2.00330 2.06342 2.06338 2.15553 2.06414 2.06348 2.15458 2.06494 2.04002 2.15360 2.08902 2.04501 2.14510 2.09255 2.09004 2.07547 2.11766 2.09204 2.07613 2.11497 2.15272 2.13704 1.99338 2.14968 2.13884 1.99460 2.10277 2.08187 2.09846 2.09756 2.08510 2.10043 1.93968 1.93685 1.88337 1.90007 1.90076 1.90246 1.90051 1.96397 1.96030 1.86856 1.86657 1.89918 1.93894 1.93797 1.88290 1.90015 1.90077 1.90244 1.96212 1.90090 1.96210 1.86588 1.89882 1.86928 2.81544 -0.36160 -0.50209 2.60406 -0.12685 3.02513 -3.08594 0.06604 2.68545 -0.49104 -0.67362 2.43307 -0.12747 3.02612 -3.04484 0.10875 -0.01594 3.11537 -3.13977 -0.00846 -2.06069 2.10548 0.02219 1.06408 -1.05293 -3.13623 -3.09320 1.12122 -1.02916 0.06616 -2.00260 2.13021 -0.00616 3.12352 -3.12623 0.00345 -2.07584 2.08996 0.00633 1.04536 -1.07203 3.12752 -1.05632 -3.12088 1.09355 2.10681 0.04226 -2.02651 -0.14231 3.03308 3.03336 -0.07444 -3.05670 0.09066 0.04849 -3.08733 -3.06262 0.08952 0.04316 -3.08789 0.00844 3.13636 -3.13907 -0.01115 0.01386 3.14046 -3.13852 -0.01191 -0.04011 3.11660 3.11528 -0.01119</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00001 -0.00004 -0.00008 0.00003 -0.00002 0.00012 0.00010 0.00000 -0.00002 -0.00007 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00007 -0.00010 0.00016 -0.00027 0.00011 0.00008 -0.00003 -0.00008 0.00012 -0.00002 -0.00005 0.00005 -0.00001 0.00004 -0.00004 0.00010 -0.00013 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00005 -0.00004 0.00004 0.00000 -0.00010 0.00010 0.00001 0.00005 -0.00001 -0.00004 -0.00006 0.00005 0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00008 0.00005 0.00002 -0.00007 0.00002 -0.00018 0.00019 0.00002 0.00016 -0.00015 -0.00001 0.00000 -0.00014 0.00013 0.00002 0.00003 -0.00003 0.00008 -0.00001 -0.00009 0.00096 0.00095 0.00185 0.00184 0.00019 0.00035 -0.00071 -0.00055 -0.00154 -0.00152 -0.00193 -0.00191 0.00004 -0.00015 0.00044 0.00025 0.00073 0.00058 0.00001 -0.00014 0.00039 0.00036 0.00032 0.00107 0.00104 0.00100 -0.00119 -0.00094 -0.00093 -0.00191 -0.00166 -0.00165 -0.00009 0.00011 0.00078 0.00097 0.00244 0.00243 0.00237 0.00162 0.00161 0.00154 -0.00102 -0.00115 -0.00104 -0.00015 -0.00028 -0.00017 0.00006 0.00004 0.00006 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00009 -0.00003 -0.00007 0.00000 -0.00005 -0.00001 -0.00003 0.00002 0.00003 0.00008 -0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00002 -0.00004 -0.00006 -0.00001 0.00000 0.00007 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00007 0.00000 -0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00017 -0.00012 0.00004 -0.00027 0.00014 0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00010 0.00014 -0.00004 0.00009 -0.00014 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00007 0.00000 -0.00007 -0.00010 0.00007 0.00003 0.00006 -0.00001 -0.00005 -0.00006 0.00006 0.00000 -0.00004 0.00009 0.00005 -0.00007 0.00006 -0.00009 -0.00002 0.00002 0.00003 0.00005 -0.00008 0.00000 0.00006 0.00001 0.00003 -0.00006 -0.00006 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00076 0.00082 0.00132 0.00138 0.00038 0.00026 -0.00019 -0.00030 -0.00162 -0.00158 -0.00191 -0.00188 0.00033 0.00041 0.00063 0.00071 -0.00044 -0.00032 -0.00036 -0.00025 -0.00123 -0.00118 -0.00115 -0.00131 -0.00125 -0.00123 0.00019 0.00013 0.00010 0.00027 0.00021 0.00017 0.00025 0.00017 0.00037 0.00028 0.00035 0.00037 0.00032 0.00024 0.00026 0.00021 -0.00119 -0.00123 -0.00118 -0.00107 -0.00112 -0.00106 0.00019 0.00016 0.00013 0.00010 -0.00006 -0.00012 0.00000 -0.00006 -0.00018 -0.00012 -0.00015 -0.00008 -0.00006 -0.00003 0.00001 0.00003 0.00009 0.00007 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00003 -0.00008 -0.00014 0.00002 -0.00002 0.00019 0.00014 0.00000 0.00002 -0.00007 -0.00003 0.00002 -0.00004 -0.00006 -0.00004 0.00011 -0.00005 -0.00002 -0.00002 -0.00003 0.00003 0.00006 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00023 -0.00022 0.00020 -0.00054 0.00025 0.00016 -0.00002 -0.00010 0.00013 -0.00002 -0.00007 0.00007 -0.00010 0.00019 -0.00008 0.00018 -0.00027 0.00009 -0.00003 0.00000 0.00003 0.00005 0.00001 -0.00006 0.00003 0.00004 -0.00007 -0.00020 0.00016 0.00004 0.00010 -0.00001 -0.00009 -0.00012 0.00011 0.00001 0.00002 0.00007 0.00004 -0.00008 -0.00002 -0.00003 0.00000 -0.00005 0.00004 -0.00013 0.00011 0.00002 0.00022 -0.00014 0.00003 -0.00006 -0.00020 0.00015 0.00008 0.00003 -0.00004 0.00009 -0.00002 -0.00014 0.00173 0.00177 0.00317 0.00322 0.00057 0.00061 -0.00089 -0.00086 -0.00316 -0.00310 -0.00384 -0.00379 0.00037 0.00026 0.00107 0.00096 0.00029 0.00025 -0.00036 -0.00039 -0.00085 -0.00081 -0.00084 -0.00024 -0.00020 -0.00023 -0.00100 -0.00081 -0.00083 -0.00164 -0.00145 -0.00147 0.00017 0.00027 0.00115 0.00126 0.00279 0.00281 0.00269 0.00186 0.00187 0.00176 -0.00221 -0.00239 -0.00221 -0.00122 -0.00140 -0.00123 0.00024 0.00020 0.00019 0.00014 -0.00003 -0.00012 0.00002 -0.00007 -0.00027 -0.00015 -0.00021 -0.00009 -0.00011 -0.00004 -0.00002 0.00005 0.00013 0.00015 0.00000 0.00003 0.00004 0.00001 -0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.39991 2.39836 2.69944 2.66065 1.93216 2.70898 2.66473 1.93238 2.65355 2.78090 2.77511 2.65346 2.78096 2.77517 2.70544 2.67535 2.67153 2.66590 2.06235 2.66602 2.06293 2.67164 2.06995 2.06963 2.09259 2.09188 2.07975 2.08142 2.10062 2.09660 2.09239 2.09194 2.07972 2.09721 2.08140 2.10011 2.21146 1.99261 2.06644 2.19616 2.00354 2.06357 2.06336 2.15543 2.06427 2.06346 2.15451 2.06501 2.03992 2.15378 2.08894 2.04519 2.14483 2.09264 2.09001 2.07547 2.11769 2.09209 2.07614 2.11491 2.15275 2.13708 1.99331 2.14948 2.13900 1.99464 2.10287 2.08186 2.09838 2.09744 2.08521 2.10043 1.93970 1.93692 1.88341 1.89999 1.90074 1.90243 1.90052 1.96392 1.96034 1.86843 1.86669 1.89920 1.93917 1.93783 1.88293 1.90009 1.90056 1.90258 1.96220 1.90093 1.96206 1.86597 1.89880 1.86914 2.81717 -0.35983 -0.49891 2.60728 -0.12628 3.02573 -3.08683 0.06518 2.68230 -0.49414 -0.67747 2.42928 -0.12710 3.02638 -3.04378 0.10971 -0.01566 3.11562 -3.14013 -0.00886 -2.06154 2.10467 0.02135 1.06384 -1.05313 -3.13645 -3.09420 1.12042 -1.02999 0.06452 -2.00405 2.12873 -0.00599 3.12379 -3.12508 0.00471 -2.07305 2.09277 0.00902 1.04721 -1.07016 3.12928 -1.05853 -3.12326 1.09133 2.10558 0.04085 -2.02773 -0.14206 3.03328 3.03355 -0.07430 -3.05673 0.09054 0.04851 -3.08740 -3.06290 0.08937 0.04295 -3.08797 0.00833 3.13632 -3.13909 -0.01110 0.01398 3.14062 -3.13852 -0.01189 -0.04007 3.11661 3.11525 -0.01125</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">0.000045 0.000010 0.009133 0.002809</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.947803e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 7 11 19 8 12 20 11 15 16 12 17 18 8 9 10 13 21 14 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.27 1.2692 1.4286 1.4079 1.0225 1.4334 1.41 1.0226 1.4042 1.4716 1.4685 1.4041 1.4716 1.4686 1.4317 1.4157 1.4137 1.4107 1.0914 1.4108 1.0916 1.4137 1.0954 1.0952 1.1073 1.107 1.1006 1.1014 1.1116 1.1095 1.1072 1.107 1.1005 1.1098 1.1014 1.1113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 11 8 8 12 11 11 15 12 12 17 3 3 8 4 4 7 7 7 13 8 8 14 1 1 3 2 2 4 9 9 14 10 10 13 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 19 19 12 20 20 15 16 16 17 18 18 8 9 9 7 10 10 13 21 21 14 22 22 3 5 5 4 6 6 14 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">126.6943 114.1812 118.3866 125.8612 114.7805 118.225 118.2229 123.5029 118.2667 118.2284 123.4482 118.3123 116.8847 123.3922 119.6923 117.1705 122.9052 119.8942 119.7505 118.9156 121.3331 119.8652 118.9534 121.1787 123.3417 122.4431 114.2124 123.1677 122.5465 114.2822 120.4796 119.2825 120.2332 120.1811 119.4677 120.3456 111.1354 110.9735 107.9091 108.8658 108.9054 109.0029 108.8914 112.5271 112.3169 107.0605 106.9468 108.8151 111.0933 111.0375 107.8824 108.8707 108.9059 109.0016 112.4211 108.9137 112.4198 106.9072 108.7946 107.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">11 11 19 19 7 7 19 19 12 12 20 20 8 8 20 20 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 3 3 9 9 3 3 8 8 4 4 7 7 7 7 21 21 8 8 22 22 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">8 9 8 9 1 5 1 5 7 10 7 10 2 6 2 6 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 4 10 4 10 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">161.313 -20.7182 -28.7674 149.2015 -7.2682 173.3269 -176.8115 3.7837 153.8651 -28.1343 -38.5959 139.4048 -7.3035 173.3842 -174.4568 6.2309 -0.9136 178.4973 -179.8958 -0.4849 -118.0689 120.6352 1.2711 60.9675 -60.3284 -179.6925 -177.2275 64.2414 -58.9664 3.7907 -114.7404 122.0519 -0.3527 178.9645 -179.1196 0.1976 -118.9368 119.7459 0.3624 59.8945 -61.4228 179.1937 -60.523 -178.813 62.6556 120.7111 2.4211 -116.1103 -8.1536 173.7826 173.7985 -4.2652 -175.1361 5.1944 2.7784 -176.8911 -175.4753 5.1289 2.4729 -176.9229 0.4834 179.7 -179.8554 -0.6387 0.794 179.9353 -179.8239 -0.6827 -2.2982 178.5681 178.4926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.282323"
                                 y3="-0.22427"
                                 z3="0.84761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.28859"
                                 y3="-0.323929"
                                 z3="-0.997556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.393877"
                                 y3="0.270046"
                                 z3="-0.388629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.401022"
                                 y3="0.304636"
                                 z3="0.177465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.174525"
                                 y3="1.877107"
                                 z3="-0.13218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.178643"
                                 y3="1.874904"
                                 z3="-0.26241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.70156"
                                 y3="-0.959227"
                                 z3="-0.12551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.710554"
                                 y3="-0.947691"
                                 z3="0.056379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.393268"
                                 y3="-2.179729"
                                 z3="-0.085771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.404289"
                                 y3="-2.16359"
                                 z3="0.156158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.677023"
                                 y3="0.556097"
                                 z3="0.130021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.682987"
                                 y3="0.53194"
                                 z3="-0.372232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.690797"
                                 y3="-3.377263"
                                 z3="0.055621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.703817"
                                 y3="-3.370603"
                                 z3="0.152342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.59922"
                                 y3="2.070172"
                                 z3="0.255786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.823899"
                                 y3="2.532318"
                                 z3="-1.418243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.602525"
                                 y3="2.024806"
                                 z3="-0.671837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.82857"
                                 y3="2.671449"
                                 z3="0.94139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.891381"
                                 y3="0.957873"
                                 z3="-0.948336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.898013"
                                 y3="1.050703"
                                 z3="0.656249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.484665"
                                 y3="-2.183463"
                                 z3="-0.15576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.495659"
                                 y3="-2.15747"
                                 z3="0.226082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.235435"
                                 y3="-4.320095"
                                 z3="0.082549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.249992"
                                 y3="-4.309458"
                                 z3="0.233038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.758795"
                                 y3="3.13395"
                                 z3="0.493804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.312044"
                                 y3="1.759469"
                                 z3="-0.522862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.821679"
                                 y3="1.481659"
                                 z3="1.169066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.312018"
                                 y3="3.520977"
                                 z3="-1.47704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.737029"
                                 y3="2.71554"
                                 z3="-1.464064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.126476"
                                 y3="1.952407"
                                 z3="-2.305625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.760174"
                                 y3="3.055002"
                                 z3="-1.02901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.316853"
                                 y3="1.805275"
                                 z3="0.135945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.824713"
                                 y3="1.336949"
                                 z3="-1.512909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.134339"
                                 y3="2.197131"
                                 z3="1.888406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.314167"
                                 y3="3.661558"
                                 z3="0.886112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.741307"
                                 y3="2.85602"
                                 z3="0.968447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.825794 0.000000 2.310598 4.759107 0.000000 4.760521 2.310559 2.851862 0.000000 2.321076 6.882245 2.412285 4.848111 0.000000 6.883513 2.321076 4.847622 2.412295 6.354503 0.000000 2.854376 4.133445 1.435147 2.471840 3.763029 4.806976 0.000000 4.134302 2.854142 2.471749 1.435176 4.807169 3.762995 1.423827 0.000000 2.874639 5.118119 2.468425 3.748255 4.430908 6.113397 1.403447 2.442169 0.000000 5.118926 2.875065 3.748214 2.468320 6.113584 4.430910 2.442218 1.403437 2.808045 0.000000 1.220776 6.134689 1.413254 4.086066 1.435732 6.015154 2.502790 3.707085 3.029742 4.904538 0.000000 6.135535 1.220777 4.085300 1.413247 6.014777 1.435719 3.706698 2.502700 4.904188 3.029876 5.383544 0.000000 4.157477 5.125188 3.740928 4.236382 5.814858 6.531383 2.424835 2.804747 1.395545 2.423323 4.407034 5.181442 0.000000 5.125634 4.157588 4.236425 3.740870 6.531535 5.814820 2.804821 2.424821 2.423354 1.395549 5.181655 4.407055 1.397980 0.000000 2.710892 8.337873 3.732285 6.255090 1.489143 7.797552 4.951202 6.110725 5.334459 7.346890 2.450119 7.469344 6.707487 7.598351 0.000000 3.597641 6.760003 2.867567 5.035753 1.485328 6.148061 4.285600 5.174682 5.101527 6.512132 2.514785 5.951592 6.453336 7.053793 2.483489 0.000000 8.338938 2.710918 6.254297 3.732281 7.797150 1.489141 6.110339 4.951108 7.346504 5.334506 7.469398 2.450110 7.598079 6.707431 9.248495 7.481074 0.000000 6.762913 3.597696 5.036342 2.867626 6.149852 1.485318 5.175123 4.285722 6.512519 5.101252 5.953536 2.514815 7.053896 6.453183 7.483559 6.126796 2.483458 0.000000 3.215507 4.372367 1.019255 2.636145 2.593038 4.228065 2.094838 2.684553 3.292485 4.029087 2.124334 3.645466 4.454387 4.742558 4.054034 2.536595 5.603374 4.510592 0.000000 4.374630 3.215516 2.637035 1.019249 4.229673 2.593167 2.685070 2.094890 4.029423 3.292125 3.647250 2.124387 4.742568 4.454164 5.605288 4.511245 4.054146 2.536764 2.405253 0.000000 2.341249 6.123476 2.695135 4.626039 4.118822 6.968126 2.163130 3.432428 1.093645 3.901493 2.761134 5.841652 2.165133 3.416233 4.768031 4.893622 8.258579 7.280410 3.610363 4.749916 0.000000 6.124429 2.342627 4.625926 2.694914 6.968296 4.118875 3.432435 2.163091 3.901474 1.093625 5.842030 2.761521 3.416205 2.165139 8.259004 7.279809 4.768289 4.892949 4.749385 3.609694 4.995008 0.000000 4.642289 6.132110 4.616980 5.324289 6.497037 7.614532 3.409361 3.893670 2.152768 3.409410 5.085045 6.253247 1.089168 2.160348 7.223612 7.192438 8.654978 8.132369 5.388696 5.807427 2.486476 4.314929 0.000000 6.132564 4.642702 5.324319 4.616900 7.614678 6.497038 3.893733 3.409352 3.409429 2.152781 6.253454 5.085171 2.160353 1.089159 8.655257 8.132233 7.223654 7.192130 5.807400 5.388351 4.314937 2.486521 2.490001 0.000000 3.685484 8.884902 4.505919 6.785900 2.116937 8.072173 5.796448 6.838488 6.316476 8.133974 3.333382 7.930989 7.690026 8.500937 1.101699 2.785984 9.498591 7.614614 4.666044 6.030405 5.819663 8.983201 8.255058 9.569631 0.000000 3.151695 8.862098 4.193856 6.904510 2.176111 8.495465 5.367100 6.628418 5.573611 7.807726 2.969461 8.090120 6.933728 7.934994 1.100430 2.754972 9.919238 8.321378 4.512853 6.360618 4.865753 8.767186 7.344819 8.970149 1.796912 0.000000 2.320160 8.586668 3.955281 6.410200 2.136056 8.136886 4.960769 6.143730 5.170530 7.285362 2.556527 7.719947 6.474030 7.423563 1.109016 3.433537 9.617669 7.745563 4.494996 5.758783 4.544218 8.226537 6.906665 8.442652 1.786057 1.783327 0.000000 4.408146 7.653838 3.928416 5.940958 2.128347 6.805407 5.358484 6.204954 6.173757 7.564733 3.431673 6.789332 7.536947 8.140988 2.600848 1.104158 8.094867 6.654121 3.564900 5.327057 5.913622 8.299066 8.259959 9.222365 2.475314 2.830807 3.666029 0.000000 4.046511 5.891761 2.693465 4.284208 2.131497 5.129763 4.045718 4.660651 5.097207 6.024857 2.843922 5.049430 6.366026 6.753639 3.400959 1.103157 6.426094 5.160702 2.017545 3.769729 5.125510 6.672216 7.221064 7.820041 3.624829 3.818464 4.239210 1.769036 0.000000 3.834723 6.931509 3.083360 5.420251 2.175280 6.628368 4.371582 5.358398 5.000631 6.597699 2.843248 6.285348 6.317705 7.003369 2.956970 1.102405 7.900124 6.820755 2.797674 5.077625 4.705238 7.410063 6.973069 8.050418 3.449248 2.827044 3.894714 1.783645 1.794759 0.000000 8.885780 3.685610 6.785161 4.505996 8.071629 2.116966 6.838193 5.796468 8.133693 6.316668 7.930938 3.333452 8.500797 7.690125 9.498360 7.612021 1.101694 2.785800 6.028643 4.666219 8.982860 5.820064 9.569480 8.255266 9.640330 10.167800 9.955845 8.098034 6.520595 8.065030 0.000000 8.864048 3.151537 6.904057 4.193730 8.495914 2.176115 6.628131 5.366856 7.807377 5.573191 8.090892 2.969322 7.934545 6.933259 9.920334 8.319611 1.100441 2.755096 6.358925 4.512897 8.766915 4.865245 8.969698 7.344300 10.169175 10.649393 10.196171 8.944427 7.290121 8.790490 1.796894 0.000000 8.586821 2.320297 6.408834 3.955337 8.135477 2.136045 6.143044 4.960700 7.284712 5.170963 7.719132 2.556594 7.423270 6.474248 9.616466 7.742037 1.109016 3.433520 5.756403 4.495126 8.225701 4.545277 8.442335 6.907161 9.954885 10.193751 10.013332 8.424824 6.705174 8.014274 1.786065 1.783326 0.000000 6.936857 3.835142 5.422480 3.084355 6.632266 2.175271 5.360277 4.372752 6.599508 5.000964 6.289423 2.843776 7.004615 6.318308 7.905030 6.822527 2.956368 1.102412 5.078315 2.798868 7.412248 4.704655 8.051725 6.973285 8.069951 8.794723 8.020447 7.391503 5.936163 7.539734 3.448275 2.826312 3.894383 0.000000 7.656032 4.408284 5.940791 3.928260 6.806196 2.128286 6.204925 5.358398 7.564730 6.173558 6.790429 3.431665 8.140912 7.536819 8.096389 6.652901 2.601159 1.104163 5.325575 3.564716 8.299170 5.913263 9.222330 8.259808 8.099691 8.945092 8.427575 7.036375 5.650917 7.388522 2.475185 2.831835 3.666178 1.783670 0.000000 5.894035 4.046150 4.284658 2.692769 5.131769 2.131556 4.660520 4.045063 6.024592 5.096065 5.051163 2.843507 6.752940 6.365002 6.428664 5.161606 3.401179 1.103150 3.769359 2.016874 6.672261 5.123986 7.819363 7.219854 6.523332 7.292200 6.708346 5.653200 4.246842 5.935602 3.625326 3.818593 4.239351 1.794714 1.769056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5068587 0.2616363 0.1837906</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.02898 -10.02294 -10.02292 -9.94535 -9.94508 -9.94107 -9.94106 -9.92051 -9.92049 -9.89173 -9.89172 -9.89105 -9.89071 -0.98151 -0.98073 -0.87243 -0.85891 -0.84885 -0.83296 -0.76384 -0.67785 -0.67337 -0.65847 -0.65779 -0.62658 -0.61800 -0.56995 -0.55317 -0.52949 -0.51285 -0.50509 -0.48155 -0.46653 -0.44798 -0.42799 -0.42777 -0.42277 -0.41281 -0.40682 -0.39316 -0.37722 -0.37623 -0.37165 -0.36707 -0.36415 -0.36112 -0.36099 -0.35480 -0.35313 -0.33191 -0.33092 -0.32485 -0.31391 -0.30870 -0.25850 -0.25619 -0.22370 -0.22249 -0.20913 -0.20328 -0.19528 -0.18166</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="216">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</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8760 -15.1225 -1.5714</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.1678 -55.3173 30.1728 -0.3212 53.5964 6.2487 3.6493 -1.5025 11.2501 -4.4449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4605.4778 -2356.8434 -377.2030 -8.3413 -158.0834 -8.2645 51.3216 -64.0286 68.7213 -1060.1967 -881.5056 -518.9522 5.5573 -53.3859 3.6224</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.475554"
                                 y3="-0.3363"
                                 z3="0.775289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.34489"
                                 y3="-0.376922"
                                 z3="-1.116336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.367524"
                                 y3="0.162326"
                                 z3="-0.156555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.364097"
                                 y3="0.183523"
                                 z3="0.032401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.114924"
                                 y3="1.748536"
                                 z3="-0.235344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.110315"
                                 y3="1.762163"
                                 z3="-0.183987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.717207"
                                 y3="-1.099455"
                                 z3="0.003935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.714454"
                                 y3="-1.094014"
                                 z3="0.008142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.414116"
                                 y3="-2.326852"
                                 z3="0.113289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.423652"
                                 y3="-2.316801"
                                 z3="0.030164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.466985"
                                 z3="0.165213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.654408"
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                                 z3="-0.462429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.693687"
                                 y3="-3.53862"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.718528"
                                 y3="-3.53673"
                                 z3="0.100691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.48696"
                                 y3="2.171842"
                                 z3="0.087152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.242039"
                                 y3="2.696529"
                                 z3="-0.939613">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="2.155112"
                                 z3="-0.68114">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.320796"
                                 y3="2.756335"
                                 z3="0.554284">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="0.828672"
                                 y3="0.846014"
                                 z3="-0.692882">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.909866"
                                 y3="0.884202"
                                 z3="0.622634">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.504357"
                                 y3="-2.312262"
                                 z3="0.160405">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.514026"
                                 y3="-2.296254"
                                 z3="-0.018181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.240858"
                                 y3="-4.484185"
                                 z3="0.24589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.274524"
                                 y3="-4.480139"
                                 z3="0.118455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.485732"
                                 y3="3.056491"
                                 z3="0.753191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.052474"
                                 y3="2.416876"
                                 z3="-0.832368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.986022"
                                 y3="1.337662"
                                 z3="0.603197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.820311"
                                 y3="3.602467"
                                 z3="-1.180496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.375521"
                                 y3="3.017442"
                                 z3="-0.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.865096"
                                 y3="2.288578"
                                 z3="-1.900054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.365291"
                                 y3="3.010687"
                                 z3="-1.380101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.109742"
                                 y3="2.431918"
                                 z3="0.154533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.867775"
                                 y3="1.293968"
                                 z3="-1.215345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.071445"
                                 y3="2.42029"
                                 z3="1.582172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.912743"
                                 y3="3.679809"
                                 z3="0.653946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.380089"
                                 y3="3.026363"
                                 z3="0.027785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.078019 0.000000 2.358124 4.839300 0.000000 4.923852 2.357380 2.738231 0.000000 2.344776 6.857326 2.361287 4.752113 0.000000 6.978354 2.345205 4.755132 2.363939 6.225466 0.000000 2.964097 4.275243 1.428551 2.445132 3.730597 4.782688 0.000000 4.326525 2.949215 2.437242 1.433431 4.775303 3.732936 1.431678 0.000000 2.941100 5.287943 2.504195 3.745262 4.429795 6.105644 1.415677 2.462063 0.000000 5.336648 2.961207 3.737860 2.501034 6.098863 4.419122 2.462905 1.413737 2.839003 0.000000 1.269992 6.240405 1.407944 4.080043 1.404188 5.966972 2.535108 3.761206 3.077631 4.980417 0.000000 6.304621 1.269197 4.044784 1.410039 5.915048 1.404140 3.745460 2.532008 4.966995 3.080278 5.394963 0.000000 4.285388 5.286917 3.775615 4.255202 5.829039 6.533866 2.444674 2.825590 1.410747 2.448365 4.481731 5.255746 0.000000 5.318662 4.285244 4.254504 3.776467 6.537761 5.820649 2.830373 2.444472 2.451966 1.410816 5.267547 4.479675 1.413738 0.000000 2.790564 8.323609 3.718660 6.179909 1.471623 7.613143 4.991928 6.142212 5.448055 7.422028 2.468170 7.363371 6.855987 7.725612 0.000000 3.696011 6.378959 2.792874 4.501580 1.468541 5.485590 4.198201 4.899726 5.198886 6.285796 2.530779 5.402667 6.519006 6.978589 2.523730 0.000000 8.423840 2.792247 6.160899 3.721351 7.577515 1.471642 6.135404 4.990059 7.414351 5.439987 7.387876 2.468218 7.712091 6.844469 8.958514 6.707456 0.000000 6.573500 3.695544 4.564853 2.794100 5.584462 1.468592 4.939582 4.207588 6.323198 5.178443 5.535365 2.530133 6.990288 6.509660 6.848751 4.801538 2.524390 0.000000 3.249519 4.369612 1.022467 2.402741 2.500167 4.076018 2.069500 2.576118 3.325618 3.949577 2.096794 3.511579 4.470052 4.715086 3.968544 2.341556 5.427459 3.888945 0.000000 4.554651 3.247121 2.512917 1.022571 4.205013 2.502684 2.639139 2.080655 3.996398 3.295666 3.666437 2.097065 4.726628 4.455746 5.574091 3.957227 3.970707 2.345267 2.180494 0.000000 2.285986 6.292003 2.741612 4.605460 4.125468 6.945796 2.165476 3.445005 1.091357 3.930171 2.786406 5.891203 2.186896 3.448170 4.903393 5.134865 8.298755 7.009131 3.675694 4.699783 0.000000 6.351857 2.362227 4.596760 2.733897 6.934881 4.105338 3.445822 2.164378 3.930461 1.091639 5.907291 2.798917 3.444839 2.185572 8.305949 6.956801 4.894681 5.088587 4.637101 3.619292 5.021586 0.000000 4.741211 6.305106 4.665626 5.349661 6.526141 7.624590 3.433533 3.920846 2.168338 3.441469 5.163443 6.336839 1.095368 2.181273 7.407096 7.346457 8.786076 8.075000 5.427911 5.795441 2.514157 4.353841 0.000000 6.337671 4.758941 5.348694 4.665316 7.628160 6.513673 3.925447 3.433903 3.444627 2.170269 6.348562 5.165481 2.182338 1.095202 8.800257 8.061655 7.394380 7.324697 5.783564 5.400308 4.356764 2.514834 2.518612 0.000000 3.540054 8.752263 4.350523 6.556979 2.137069 7.762314 5.659951 6.695053 6.230946 8.019717 3.197830 7.693006 7.630176 8.425001 1.107345 2.833604 9.083627 6.816045 4.511255 5.817935 5.753325 8.845536 8.224862 9.507062 0.000000 3.556854 8.854472 4.372479 6.848946 2.134764 8.214632 5.644335 6.803695 6.052674 8.067953 3.211378 7.959154 7.447430 8.343889 1.106962 2.826350 9.495820 7.510203 4.508610 6.325790 5.462897 8.951448 7.957116 9.407645 1.801194 0.000000 2.261256 8.677597 3.879712 6.479340 2.091166 8.145583 4.951912 6.225959 5.140738 7.400499 2.481511 7.763742 6.511004 7.520246 1.100554 3.428735 9.546725 7.443427 4.382361 5.913332 4.435839 8.357163 6.931653 8.560153 1.796430 1.797210 0.000000 4.446158 7.338212 3.872159 5.538010 2.101706 6.289044 5.285261 5.997029 6.229613 7.383403 3.414048 6.351423 7.571750 8.070499 2.536009 1.101429 7.418557 5.491482 3.435465 4.955246 6.073043 8.037477 8.362008 9.153331 2.609763 2.551347 3.605718 0.000000 4.106228 5.868172 2.859900 3.957523 2.154786 4.660195 4.181896 4.623945 5.362106 6.034345 2.916601 4.773068 6.609460 6.893521 3.250116 1.111600 5.888635 3.807661 2.269784 3.265804 5.469227 6.592122 7.524274 7.964308 3.290946 3.760511 4.088131 1.779663 0.000000 4.079340 5.904495 2.794336 4.311997 2.150575 5.289302 4.052356 4.662319 5.055603 5.979224 2.878741 5.081651 6.292702 6.679244 3.291927 1.109485 6.421783 4.874860 2.147656 4.004577 5.081522 6.613535 7.131975 7.729626 3.807510 3.363895 4.112260 1.776655 1.806136 0.000000 8.793570 3.547772 6.517315 4.358346 7.671839 2.136461 6.681363 5.666074 8.007564 6.246936 7.670212 3.202628 8.418902 7.639391 9.012150 6.629444 1.107213 2.826040 5.668803 4.524692 8.826041 5.783220 9.499782 8.240812 9.104594 9.452350 9.704614 7.212691 5.837566 6.293609 0.000000 9.041884 3.552378 6.870430 4.370361 8.262212 2.135620 6.815175 5.636682 8.075166 6.012741 8.056946 3.206794 8.326298 7.410156 9.600462 7.437463 1.107020 2.836065 6.204673 4.500388 8.971164 5.396590 9.389939 7.904855 9.634396 10.210036 10.164799 8.126390 6.529033 7.272567 1.801189 0.000000 8.731067 2.262930 6.424999 3.881458 8.055465 2.090830 6.197350 4.944639 7.371415 5.143046 7.740827 2.481000 7.496172 6.502603 9.485686 7.252079 1.100543 3.428878 5.737869 4.383048 8.321413 4.456796 8.534498 6.930425 9.719553 9.990943 10.020295 8.027269 6.538173 6.840294 1.796318 1.797232 0.000000 6.246522 4.089989 4.466328 2.811629 5.536519 2.152139 4.759834 4.082809 6.069770 5.026768 5.350447 2.889433 6.720072 6.285798 6.731232 5.004183 3.285727 1.109801 4.008103 2.151637 6.734718 5.000280 7.773595 7.098836 6.639919 7.521983 7.206824 5.741006 3.982825 5.257338 3.792804 3.357013 4.112684 0.000000 7.546800 4.447214 5.599132 3.874098 6.391668 2.102030 6.036589 5.295179 7.422532 6.210138 6.489067 3.414226 8.083927 7.563008 7.573032 5.484345 2.536767 1.101425 4.882880 3.439173 8.092803 6.026944 9.168953 8.339979 7.425348 8.200537 8.238853 6.019889 4.447451 5.593405 2.587463 2.575548 3.606748 1.776450 0.000000 5.953447 4.092897 3.973169 2.842889 4.680515 2.153307 4.628347 4.173843 6.039189 5.343342 4.821663 2.903771 6.886125 6.596754 5.929249 3.763570 3.258179 1.111326 3.186206 2.272401 6.603592 5.442259 7.957717 7.507792 5.910581 6.518374 6.611367 4.408537 2.777698 3.846052 3.300579 3.778854 4.087850 1.805939 1.779914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4841492 0.2820268 0.1852306</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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9293 LenP2D= 29737.</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= 216 RedAO= T EigKep= 6.16D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.041824893218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.802758441085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239066452133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.334358532016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.531600090931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.433865834512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099507302496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.460659699484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026793864973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.466951506604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006291807119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467498746827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547240224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467523766343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025019516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467525945447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002179104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560465349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034519902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560821237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560755418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560964603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560980091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560980447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560980526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467560980525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-836.467560981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.328362996056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.588648136409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600534461603e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">5.29077950e-04 2.15574573e+00 -1.22386272e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031403578 -0.040641196 0.036125140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031453483 -0.044442813 -0.031326747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001157800 0.000630509 0.003785001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231139 0.000183634 -0.003812294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008571993 -0.010012213 -0.014126031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008487927 -0.008278194 0.015301719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001743028 0.009847776 -0.002707223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745055 0.010066523 0.001544727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011628650 -0.001641562 -0.001488269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011572071 -0.001422904 0.001643289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029958059 0.044825553 -0.025803510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029867136 0.047477479 0.020462032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006376812 -0.008169303 0.001305820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006434763 -0.008259692 -0.000382921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703799 0.001806712 0.014283527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005655046 0.005088205 0.007555818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004661251 0.000185267 -0.014415871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005629241 0.004138866 -0.008097401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336310 0.002201672 -0.000132734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261269 0.002148630 -0.000085866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069865 0.000543855 -0.001047698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002055240 0.000667851 0.000997000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002353507 -0.003474603 -0.000018311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356243 -0.003448738 0.000426808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395036 0.002133614 -0.001439109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769268 -0.001922623 -0.005695340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003347547 0.001666426 -0.005435547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000296846 -0.000893130 0.001923995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453213 0.001643064 -0.002345442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001672265 -0.003544302 -0.003117949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000364465 0.002292153 0.001201736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768191 -0.001260819 0.005878035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340963 0.002272648 0.005238276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659239 -0.003201381 0.003453397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260740 -0.001115265 -0.001786292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448724 0.001908300 0.002138235</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047477479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012737339</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486088304596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486204698913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116394317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202723826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001975087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202173498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000550328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202326188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202438524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202595648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202611314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202611553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202611647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486202611643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-836.486202612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.324414454505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.593319441079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.602975621155e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">
                  <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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">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">8.324414454504D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5261.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 09:57:39 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.247903 -0.247783 -0.529891 -0.529982 -0.180128 -0.180088 0.281402 0.281588 -0.302750 -0.302825 0.278633 0.278392 -0.254261 -0.254228 -0.631527 -0.640583 -0.631426 -0.640504 0.303235 0.303182 0.275370 0.275293 0.229344 0.229345 0.226062 0.221920 0.278258 0.237252 0.214997 0.240619 0.226041 0.221910 0.278250 0.240599 0.237223 0.214967</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">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13250 0.85923 0.96920 0.85988 1.16785 1.15563 1.06468 0.36210 0.36237 0.37229 1.13250 0.85922 0.96969 0.85920 1.17165 1.15173 1.06405 0.37478 0.35380 0.36359 1.15908 0.83119 0.81465 0.75244 0.99072 1.00264 1.13912 0.18369 0.22930 0.42265 1.15909 0.83119 0.81405 0.75477 1.00942 0.99661 1.12363 0.22796 0.22297 0.39921 1.15913 0.83124 0.81297 0.67814 0.96697 0.97068 1.15307 0.11030 0.12017 0.35830 1.15913 0.83124 0.81296 0.67739 0.98668 0.96048 1.14360 0.13756 0.10557 0.34505 1.17435 0.81401 0.75907 0.34189 0.90076 0.84493 0.83602 -0.09773 -0.05324 0.20951 1.17433 0.81403 0.75720 0.34228 0.89853 0.84169 0.84391 -0.10367 -0.06171 0.21873 1.17435 0.81407 0.75305 0.53779 0.96399 0.89307 0.76824 0.17124 -0.00197 0.23537 1.17436 0.81406 0.75418 0.53324 0.96000 0.89887 0.76364 0.17217 -0.00090 0.23304 1.17447 0.81444 0.78866 0.13154 0.84128 0.84791 0.80616 0.12487 0.04746 0.13660 1.17448 0.81444 0.78870 0.13305 0.83607 0.85040 0.80747 0.13021 0.04415 0.13761 1.17440 0.81414 0.75317 0.53814 0.91733 0.92974 0.76088 -0.00510 0.10515 0.25355 1.17440 0.81415 0.75271 0.53613 0.91680 0.92883 0.76438 -0.00021 0.10597 0.25428 1.17425 0.81440 0.73232 0.70234 0.78228 0.96066 0.94448 0.09558 0.21632 0.20651 1.17425 0.81442 0.73133 0.71426 0.90149 0.88099 0.90800 0.18221 0.18068 0.18114 1.17425 0.81440 0.73230 0.70256 0.79103 0.96480 0.93162 0.10060 0.21966 0.19798 1.17425 0.81442 0.73134 0.71424 0.91089 0.87368 0.90570 0.19058 0.17599 0.17731 0.49574 0.17769 0.49607 0.18266 0.50788 0.19892 0.50952 0.20739 0.51588 0.25929 0.51583 0.25898 0.51200 0.26561 0.51197 0.26365 0.50247 0.20755 0.51087 0.23951 0.51087 0.26724 0.51023 0.24936 0.51203 0.26570 0.51195 0.26332 0.50247 0.20755 0.51034 0.25087 0.51084 0.23903 0.51090 0.26595</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.305715 -0.300207 -0.525483 -0.538886 -0.160964 -0.159644 0.270421 0.274692 -0.309192 -0.302663 0.286625 0.283437 -0.241397 -0.247439 -0.629127 -0.668764 -0.629206 -0.668382 0.326569 0.321273 0.293198 0.283095 0.224832 0.225187 0.222395 0.224383 0.289983 0.249620 0.221893 0.240412 0.222276 0.224726 0.289975 0.238793 0.250136 0.223147</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20373482e-01 2.88657673e+00 8.17777514e-03</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">-0.3060 7.3369 0.0208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.2554 -87.0857 -113.1272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4231 -12.4092 -2.1044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0993 17.0704 -8.9711 -0.4231 -12.4092 -2.1044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.4577 -23.8081 32.8943 -1.2174 63.5343 8.1536 2.7570 5.3128 10.0653 1.0050</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4462.4615 -2532.5043 -298.7003 4.1820 -234.1765 -2.9976 63.2641 -151.8971 85.5204 -1029.3142 -847.5711 -544.0454 4.6538 -60.6150 -1.7071</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">-836.4862026</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.581E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.769E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.021615,12.6914162,-6.6698012,-0.3145957,-9.2259466,-1.5645925</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1203735 2.8865767 0.0081778</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="3.47555403"
                        y3="-0.33629983"
                        z3="0.7752889">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023429 0.000019451 -0.000012255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026101 -0.000008653 0.000008419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018300 0.000019665 -0.000011779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008138 0.000020180 0.000016962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008428 0.000039783 -0.000038422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000662 0.000053487 0.000012780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008787 -0.000006034 -0.000008815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010863 0.000010784 -0.000013675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006308 -0.000012247 0.000007508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001881 -0.000009044 0.000010954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000059078 -0.000036562 0.000035380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027139 -0.000025124 -0.000048701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026237 0.000006607 0.000006200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028198 0.000006127 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041306 -0.000018694 0.000031830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016869 -0.000019836 0.000030333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017355 -0.000034617 0.000016723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017868 -0.000040343 -0.000004822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011037 -0.000001432 0.000008143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001780 -0.000006673 0.000010683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002822 -0.000001111 0.000002909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004228 0.000003882 0.000004255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003994 -0.000004996 0.000009185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002968 -0.000006072 0.000003066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002837 0.000009829 -0.000011032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019422 0.000002827 -0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002016 0.000003681 0.000000848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008224 0.000000687 -0.000015592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001977 -0.000000671 0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006143 0.000001090 0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013077 0.000002386 -0.000020478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000343 0.000013149 -0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000957 0.000002324 -0.000006407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002044 0.000003434 0.000001090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005420 0.000012189 -0.000023644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001961 0.000000549 0.000001642</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.34489046"
                        y3="-0.37692214"
                        z3="-1.11633628"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.36752439"
                        y3="0.16232557"
                        z3="-0.15655518"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.36409664"
                        y3="0.18352328"
                        z3="0.03240068"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.11492392"
                        y3="1.74853614"
                        z3="-0.23534431"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11031512"
                        y3="1.76216293"
                        z3="-0.18398733"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71720746"
                        y3="-1.09945487"
                        z3="0.00393479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7144544"
                        y3="-1.0940141"
                        z3="0.00814248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41411579"
                        y3="-2.32685176"
                        z3="0.1132889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42365231"
                        y3="-2.31680051"
                        z3="0.03016386"/>
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                        x3="2.70392003"
                        y3="0.46698495"
                        z3="0.16521263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65440837"
                        y3="0.46361383"
                        z3="-0.46242855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.69368678"
                        y3="-3.53861993"
                        z3="0.16626154"/>
                  <atom elementType="C"
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                        x3="-0.71852838"
                        y3="-3.53672987"
                        z3="0.10069059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.48696016"
                        y3="2.17184201"
                        z3="0.08715224"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2420387"
                        y3="2.69652925"
                        z3="-0.93961276"/>
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                        x3="-4.43853215"
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                        z3="-0.68113962"/>
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                        x3="-2.32079587"
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                        z3="0.55428383"/>
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                        z3="-0.69288198"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118799</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N4O2)]</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="3.47555"
                        y3="-0.3363"
                        z3="0.77529"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.34489"
                        y3="-0.37692"
                        z3="-1.11634"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.36752"
                        y3="0.16233"
                        z3="-0.15656"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3641"
                        y3="0.18352"
                        z3="0.0324"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.11492"
                        y3="1.74854"
                        z3="-0.23534"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11031"
                        y3="1.76216"
                        z3="-0.18399"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71721"
                        y3="-1.09946"
                        z3="0.00394"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71445"
                        y3="-1.09401"
                        z3="0.00814"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41412"
                        y3="-2.32685"
                        z3="0.11329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42365"
                        y3="-2.3168"
                        z3="0.03016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.70392"
                        y3="0.46699"
                        z3="0.16521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65441"
                        y3="0.46361"
                        z3="-0.46243"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.69369"
                        y3="-3.53862"
                        z3="0.16626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.71853"
                        y3="-3.53673"
                        z3="0.10069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.48696"
                        y3="2.17184"
                        z3="0.08715"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.24204"
                        y3="2.69653"
                        z3="-0.93961"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.43853"
                        y3="2.15511"
                        z3="-0.68114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3208"
                        y3="2.75634"
                        z3="0.55428"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.82867"
                        y3="0.84601"
                        z3="-0.69288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90987"
                        y3="0.8842"
                        z3="0.62263"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.50436"
                        y3="-2.31226"
                        z3="0.16041"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51403"
                        y3="-2.29625"
                        z3="-0.01818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24086"
                        y3="-4.48419"
                        z3="0.24589"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.27452"
                        y3="-4.48014"
                        z3="0.11846"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48573"
                        y3="3.05649"
                        z3="0.75319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.05247"
                        y3="2.41688"
                        z3="-0.83237"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.98602"
                        y3="1.33766"
                        z3="0.6032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.82031"
                        y3="3.60247"
                        z3="-1.1805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.37552"
                        y3="3.01744"
                        z3="-0.3217"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8651"
                        y3="2.28858"
                        z3="-1.90005"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.36529"
                        y3="3.01069"
                        z3="-1.3801"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.10974"
                        y3="2.43192"
                        z3="0.15453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.86777"
                        y3="1.29397"
                        z3="-1.21535"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.07145"
                        y3="2.42029"
                        z3="1.58217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.91274"
                        y3="3.67981"
                        z3="0.65395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.38009"
                        y3="3.02636"
                        z3="0.02779"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</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/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-26281.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=000118799-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118799</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000158 0.000035 0.117559 0.028795</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">-1.052370e-05</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">1321.4161901776</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.475554"
                                 y3="-0.3363"
                                 z3="0.775289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.34489"
                                 y3="-0.376922"
                                 z3="-1.116336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.367524"
                                 y3="0.162326"
                                 z3="-0.156555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.364097"
                                 y3="0.183523"
                                 z3="0.032401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.114924"
                                 y3="1.748536"
                                 z3="-0.235344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.110315"
                                 y3="1.762163"
                                 z3="-0.183987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.717207"
                                 y3="-1.099455"
                                 z3="0.003935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.714454"
                                 y3="-1.094014"
                                 z3="0.008142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.414116"
                                 y3="-2.326852"
                                 z3="0.113289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.423652"
                                 y3="-2.316801"
                                 z3="0.030164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.70392"
                                 y3="0.466985"
                                 z3="0.165213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.654408"
                                 y3="0.463614"
                                 z3="-0.462429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.693687"
                                 y3="-3.53862"
                                 z3="0.166262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.718528"
                                 y3="-3.53673"
                                 z3="0.100691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.48696"
                                 y3="2.171842"
                                 z3="0.087152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.242039"
                                 y3="2.696529"
                                 z3="-0.939613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.438532"
                                 y3="2.155112"
                                 z3="-0.68114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.320796"
                                 y3="2.756335"
                                 z3="0.554284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.828672"
                                 y3="0.846014"
                                 z3="-0.692882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.909866"
                                 y3="0.884202"
                                 z3="0.622634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.504357"
                                 y3="-2.312262"
                                 z3="0.160405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.514026"
                                 y3="-2.296254"
                                 z3="-0.018181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.240858"
                                 y3="-4.484185"
                                 z3="0.24589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.274524"
                                 y3="-4.480139"
                                 z3="0.118455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.485732"
                                 y3="3.056491"
                                 z3="0.753191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.052474"
                                 y3="2.416876"
                                 z3="-0.832368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.986022"
                                 y3="1.337662"
                                 z3="0.603197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.820311"
                                 y3="3.602467"
                                 z3="-1.180496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.375521"
                                 y3="3.017442"
                                 z3="-0.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.865096"
                                 y3="2.288578"
                                 z3="-1.900054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.365291"
                                 y3="3.010687"
                                 z3="-1.380101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.109742"
                                 y3="2.431918"
                                 z3="0.154533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.867775"
                                 y3="1.293968"
                                 z3="-1.215345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.071445"
                                 y3="2.42029"
                                 z3="1.582172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.912743"
                                 y3="3.679809"
                                 z3="0.653946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.380089"
                                 y3="3.026363"
                                 z3="0.027785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.078019 0.000000 2.358125 4.839299 0.000000 4.923852 2.357379 2.738231 0.000000 2.344776 6.857326 2.361287 4.752113 0.000000 6.978354 2.345205 4.755131 2.363939 6.225466 0.000000 2.964097 4.275242 1.428552 2.445132 3.730597 4.782687 0.000000 4.326524 2.949214 2.437242 1.433431 4.775302 3.732936 1.431678 0.000000 2.941100 5.287943 2.504195 3.745263 4.429795 6.105644 1.415678 2.462063 0.000000 5.336648 2.961207 3.737860 2.501034 6.098863 4.419122 2.462904 1.413738 2.839003 0.000000 1.269992 6.240405 1.407944 4.080043 1.404188 5.966972 2.535108 3.761206 3.077631 4.980417 0.000000 6.304621 1.269197 4.044783 1.410039 5.915047 1.404141 3.745460 2.532008 4.966995 3.080279 5.394963 0.000000 4.285388 5.286917 3.775615 4.255202 5.829039 6.533866 2.444674 2.825590 1.410747 2.448365 4.481731 5.255746 0.000000 5.318661 4.285244 4.254504 3.776467 6.537760 5.820649 2.830372 2.444472 2.451965 1.410816 5.267547 4.479675 1.413738 0.000000 2.790565 8.323608 3.718660 6.179909 1.471623 7.613143 4.991928 6.142212 5.448055 7.422028 2.468170 7.363370 6.855987 7.725612 0.000000 3.696011 6.378958 2.792873 4.501581 1.468541 5.485591 4.198201 4.899725 5.198886 6.285796 2.530779 5.402667 6.519006 6.978589 2.523730 0.000000 8.423840 2.792247 6.160899 3.721351 7.577515 1.471642 6.135404 4.990059 7.414351 5.439987 7.387876 2.468218 7.712091 6.844469 8.958513 6.707456 0.000000 6.573500 3.695543 4.564853 2.794100 5.584463 1.468592 4.939581 4.207588 6.323198 5.178444 5.535365 2.530133 6.990288 6.509660 6.848751 4.801538 2.524390 0.000000 3.249519 4.369612 1.022466 2.402741 2.500167 4.076018 2.069499 2.576117 3.325618 3.949577 2.096794 3.511579 4.470052 4.715085 3.968544 2.341557 5.427459 3.888946 0.000000 4.554650 3.247121 2.512916 1.022571 4.205013 2.502684 2.639138 2.080655 3.996397 3.295666 3.666436 2.097065 4.726628 4.455746 5.574091 3.957228 3.970708 2.345267 2.180494 0.000000 2.285986 6.292003 2.741612 4.605460 4.125468 6.945796 2.165477 3.445005 1.091356 3.930170 2.786407 5.891202 2.186896 3.448170 4.903394 5.134865 8.298755 7.009131 3.675694 4.699783 0.000000 6.351857 2.362227 4.596759 2.733896 6.934880 4.105338 3.445821 2.164378 3.930461 1.091639 5.907291 2.798917 3.444839 2.185572 8.305949 6.956801 4.894681 5.088586 4.637100 3.619292 5.021585 0.000000 4.741211 6.305105 4.665627 5.349660 6.526141 7.624589 3.433533 3.920845 2.168337 3.441468 5.163443 6.336839 1.095367 2.181272 7.407096 7.346457 8.786075 8.074999 5.427910 5.795440 2.514157 4.353841 0.000000 6.337671 4.758940 5.348694 4.665316 7.628160 6.513673 3.925447 3.433903 3.444627 2.170269 6.348562 5.165482 2.182338 1.095202 8.800257 8.061655 7.394380 7.324697 5.783564 5.400308 4.356764 2.514834 2.518611 0.000000 3.540053 8.752262 4.350523 6.556980 2.137069 7.762314 5.659952 6.695052 6.230945 8.019717 3.197829 7.693006 7.630176 8.425001 1.107345 2.833605 9.083627 6.816046 4.511255 5.817935 5.753325 8.845536 8.224862 9.507062 0.000000 3.556855 8.854472 4.372479 6.848947 2.134764 8.214632 5.644336 6.803695 6.052675 8.067953 3.211378 7.959153 7.447430 8.343889 1.106962 2.826350 9.495819 7.510203 4.508610 6.325790 5.462897 8.951448 7.957116 9.407645 1.801194 0.000000 2.261256 8.677597 3.879712 6.479341 2.091166 8.145584 4.951912 6.225959 5.140738 7.400499 2.481511 7.763742 6.511004 7.520246 1.100555 3.428735 9.546725 7.443428 4.382362 5.913332 4.435839 8.357163 6.931654 8.560153 1.796430 1.797211 0.000000 4.446158 7.338212 3.872159 5.538011 2.101706 6.289044 5.285262 5.997029 6.229614 7.383404 3.414048 6.351422 7.571751 8.070499 2.536008 1.101429 7.418557 5.491483 3.435466 4.955246 6.073044 8.037477 8.362009 9.153331 2.609763 2.551347 3.605719 0.000000 4.106228 5.868171 2.859899 3.957523 2.154786 4.660195 4.181896 4.623944 5.362106 6.034346 2.916601 4.773067 6.609459 6.893521 3.250116 1.111600 5.888635 3.807661 2.269784 3.265804 5.469227 6.592121 7.524274 7.964308 3.290946 3.760511 4.088131 1.779664 0.000000 4.079341 5.904495 2.794336 4.311998 2.150575 5.289302 4.052356 4.662319 5.055604 5.979224 2.878742 5.081651 6.292702 6.679244 3.291927 1.109485 6.421782 4.874860 2.147657 4.004577 5.081523 6.613535 7.131975 7.729626 3.807510 3.363895 4.112260 1.776655 1.806136 0.000000 8.793570 3.547772 6.517315 4.358346 7.671839 2.136461 6.681363 5.666074 8.007564 6.246937 7.670212 3.202628 8.418902 7.639391 9.012150 6.629445 1.107212 2.826040 5.668803 4.524693 8.826041 5.783220 9.499782 8.240812 9.104594 9.452350 9.704614 7.212692 5.837566 6.293609 0.000000 9.041885 3.552378 6.870429 4.370361 8.262212 2.135621 6.815175 5.636682 8.075167 6.012741 8.056947 3.206794 8.326299 7.410156 9.600462 7.437463 1.107020 2.836065 6.204673 4.500389 8.971164 5.396590 9.389939 7.904855 9.634397 10.210036 10.164799 8.126391 6.529033 7.272568 1.801189 0.000000 8.731067 2.262931 6.424998 3.881458 8.055465 2.090830 6.197350 4.944639 7.371415 5.143047 7.740827 2.481001 7.496173 6.502603 9.485685 7.252080 1.100542 3.428878 5.737869 4.383049 8.321413 4.456796 8.534498 6.930425 9.719553 9.990943 10.020295 8.027269 6.538173 6.840294 1.796318 1.797232 0.000000 6.246523 4.089988 4.466327 2.811629 5.536519 2.152138 4.759834 4.082809 6.069770 5.026768 5.350447 2.889432 6.720072 6.285798 6.731232 5.004183 3.285727 1.109800 4.008104 2.151638 6.734719 5.000279 7.773595 7.098836 6.639920 7.521984 7.206824 5.741006 3.982825 5.257338 3.792804 3.357013 4.112683 0.000000 7.546800 4.447214 5.599132 3.874098 6.391668 2.102031 6.036590 5.295179 7.422533 6.210139 6.489068 3.414226 8.083928 7.563009 7.573033 5.484346 2.536767 1.101425 4.882881 3.439174 8.092804 6.026944 9.168954 8.339980 7.425349 8.200537 8.238854 6.019889 4.447451 5.593406 2.587463 2.575548 3.606749 1.776450 0.000000 5.953447 4.092897 3.973168 2.842889 4.680515 2.153307 4.628347 4.173843 6.039189 5.343342 4.821663 2.903770 6.886126 6.596754 5.929249 3.763570 3.258178 1.111326 3.186206 2.272402 6.603592 5.442259 7.957717 7.507792 5.910582 6.518374 6.611367 4.408537 2.777698 3.846052 3.300579 3.778855 4.087850 1.805939 1.779915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N4O2</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="-3.523415"
                                 y3="0.513784"
                                 z3="0.622359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.405444"
                                 y3="0.513624"
                                 z3="-0.823068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.355502"
                                 y3="-0.018115"
                                 z3="-0.137895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.358051"
                                 y3="0.003595"
                                 z3="0.228259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.082443"
                                 y3="-1.625911"
                                 z3="-0.229243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.126113"
                                 y3="-1.56553"
                                 z3="0.225301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.726246"
                                 y3="1.258541"
                                 z3="-0.015644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.702092"
                                 y3="1.26965"
                                 z3="0.081463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.437722"
                                 y3="2.482371"
                                 z3="-0.029265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.399421"
                                 y3="2.499406"
                                 z3="0.072081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.707791"
                                 y3="-0.317239"
                                 z3="0.115371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.679904"
                                 y3="-0.292191"
                                 z3="-0.163436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.731125"
                                 y3="3.703193"
                                 z3="-0.006401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.682335"
                                 y3="3.713262"
                                 z3="0.019732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.46948"
                                 y3="-2.043802"
                                 z3="0.029931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.158587"
                                 y3="-2.606086"
                                 z3="-0.814358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.486764"
                                 y3="-1.97366"
                                 z3="-0.159133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.297364"
                                 y3="-2.520523"
                                 z3="0.972245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.77784"
                                 y3="-0.72782"
                                 z3="-0.594035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.871389"
                                 y3="-0.663939"
                                 z3="0.830927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.528579"
                                 y3="2.458362"
                                 z3="-0.051918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.490746"
                                 y3="2.488274"
                                 z3="0.095736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.289195"
                                 y3="4.645604"
                                 z3="-0.022157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.229104"
                                 y3="4.662197"
                                 z3="0.013835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.505272"
                                 y3="-2.885019"
                                 z3="0.749157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.971992"
                                 y3="-2.352244"
                                 z3="-0.90693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.007209"
                                 y3="-1.184725"
                                 z3="0.458948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.713299"
                                 y3="-3.531824"
                                 z3="-1.034472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.33192"
                                 y3="-2.877877"
                                 z3="-0.122689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.722759"
                                 y3="-2.254706"
                                 z3="-1.772243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.465516"
                                 y3="-2.872028"
                                 z3="-0.805974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.104014"
                                 y3="-2.190042"
                                 z3="0.733993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.943668"
                                 y3="-1.142766"
                                 z3="-0.717746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.979036"
                                 y3="-2.123743"
                                 z3="1.958596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.888254"
                                 y3="-3.429172"
                                 z3="1.168058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.395006"
                                 y3="-2.833609"
                                 z3="0.404113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4841492 0.2820269 0.1852307</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= 10440 NPrTT= 53082 LenC2= 9293 LenP2D= 29737.</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= 216 RedAO= T EigKep= 6.16D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.058405465740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.666312688624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.392092777116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.335474831425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.669162142802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.467451220037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131976388612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.479662801301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012211581264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.485555438184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005892636883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486089950555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534512371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486117214781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027264226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486121031360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003816579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175112015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054080655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486173530865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001581149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175715851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002184986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175710105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175739583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175741204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175741289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175741320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.486175741318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-836.486175741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.324415800123e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.593319776563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.602975830632e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523516 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=279754430.</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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.85D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.27D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 4.33D-01 7.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.87D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 2.17D-08 1.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.95D-12 9.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 6.34D-16 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 174.45 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">210.990 0.306 217.075 -3.985 -0.925 95.294</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.772 -0.135 384.044 -19.906 -4.012 158.740</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">PT2478.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 10:08:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.72464 -18.72428 -14.03713 -14.03665 -14.03614 -14.03529 -10.02524 -10.02478 -9.95387 -9.95290 -9.94711 -9.94575 -9.92717 -9.92641 -9.89330 -9.89300 -9.89261 -9.89121 -0.95803 -0.95608 -0.87386 -0.86312 -0.85604 -0.83511 -0.75811 -0.68242 -0.67431 -0.67156 -0.67001 -0.63619 -0.62533 -0.57259 -0.55356 -0.52447 -0.51496 -0.50588 -0.49134 -0.47367 -0.45374 -0.43641 -0.43452 -0.43083 -0.42072 -0.40154 -0.39107 -0.38063 -0.37725 -0.37615 -0.37490 -0.37072 -0.36607 -0.35968 -0.35600 -0.35333 -0.33734 -0.33680 -0.32024 -0.31328 -0.30487 -0.25963 -0.25647 -0.21160 -0.20945 -0.20475 -0.20383 -0.19851 -0.17908</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03366 -0.02851 0.01198 0.01664 0.01880 0.05713 0.06321 0.06801 0.08508 0.08617 0.09369 0.10455 0.11113 0.11667 0.11912 0.12520 0.12730 0.14318 0.14864 0.15116 0.15222 0.15586 0.15818 0.16364 0.18293 0.18462 0.18705 0.18955 0.19469 0.19615 0.21823 0.22120 0.22811 0.23470 0.23968 0.25982 0.26275 0.27142 0.27505 0.27930 0.28454 0.28602 0.29005 0.29316 0.29456 0.31455 0.31672 0.32543 0.32840 0.34027 0.34736 0.35970 0.36611 0.37615 0.37984 0.38464 0.38822 0.39668 0.40306 0.41043 0.41147 0.41461 0.43123 0.44392 0.45426 0.46145 0.46328 0.47488 0.48461 0.51145 0.51990 0.53244 0.56665 0.57102 0.58600 0.59746 0.61615 0.62187 0.63620 0.64591 0.65633 0.66275 0.67021 0.69669 0.70070 0.71701 0.76911 0.77924 0.79684 0.80776 0.83016 0.83486 0.84552 0.85834 0.86480 0.88470 0.90476 0.92017 0.92466 0.93431 0.94524 0.96845 1.00188 1.01348 1.01933 1.02199 1.02892 1.03252 1.05629 1.07021 1.07526 1.10015 1.11730 1.12849 1.14338 1.17401 1.17615 1.19322 1.19842 1.22006 1.24468 1.26774 1.29244 1.33133 1.41062 1.42225 1.45186 1.46242 1.51001 1.68732 1.69294 22.29359 22.39505 22.40421 22.50861 22.52468 22.55484 22.56196 22.56412 22.59949 22.68336 22.68802 22.78870 31.48234 31.48922 31.51288 31.52386 41.56234 41.56415</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.305708 -0.300236 -0.525454 -0.539016 -0.160916 -0.159684 0.270356 0.274537 -0.309102 -0.302654 0.286647 0.283656 -0.241376 -0.247423 -0.629217 -0.668760 -0.629222 -0.668357 0.326562 0.321285 0.293156 0.283122 0.224833 0.225184 0.222402 0.224400 0.290027 0.249616 0.221871 0.240419 0.222281 0.224725 0.289975 0.238788 0.250131 0.223152</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O 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="18">-0.305708 -0.300236 -0.198892 -0.217731 -0.160916 -0.159684 0.270356 0.274537 -0.015946 -0.019532 0.286647 0.283656 -0.016543 -0.022239 0.107612 0.043146 0.107760 0.043713</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40736207e-01 -2.87896174e+00 1.98296835e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10989587e+02 3.05957283e-01 2.17075025e+02 -3.98510644e+00 -9.24965527e-01 9.52935710e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.8075 -8.2843 -3.7187 -0.0004 0.0004 0.0005 6.2513 29.3431 50.0486</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">-13.5210 28.9905 50.0361 58.1370 66.3794 71.0929 102.7337 122.3722 129.8172 139.8695 166.0834 171.6351 191.7021 216.4209 219.7305 225.1500 253.6234 293.4458 300.8485 363.1207 378.2832 410.5187 420.6924 432.7033 450.1243 483.5713 543.6547 584.5855 598.5806 618.5817 631.1048 666.8568 701.7792 703.4023 728.6167 760.0656 807.9220 850.0423 857.8995 860.1039 878.7004 947.1037 978.7411 999.4062 1002.3804 1044.1356 1058.3597 1059.6054 1091.9529 1095.6626 1100.0181 1135.0158 1135.6765 1153.8103 1160.3699 1174.1641 1209.2399 1256.3066 1257.7815 1294.2765 1298.7863 1328.1295 1341.8071 1381.7733 1417.0097 1417.6242 1438.7521 1445.1336 1448.3359 1463.9361 1470.3579 1478.5077 1480.9312 1484.1936 1489.2063 1493.2563 1493.8702 1496.6513 1499.7354 1517.5351 1599.3898 1614.3365 1623.3593 1625.6993 2927.1749 2929.2260 2964.2530 2965.3613 2996.2136 2997.4156 3038.1066 3039.1668 3096.6449 3097.0228 3115.7857 3116.4260 3134.5037 3156.2517 3191.0083 3195.1292 3512.4856 3515.6212</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.9241 3.3837 3.6052 2.7743 3.7430 3.0879 2.4539 1.5737 1.8429 3.2894 1.1040 1.1869 3.3052 2.9992 2.4604 2.8515 5.2336 4.3088 3.8155 3.2964 3.5694 1.9956 3.0164 3.0545 3.5883 2.6096 3.6412 4.7692 5.5797 5.3861 5.1791 1.2209 10.6602 10.1213 4.2709 1.2711 5.5347 5.4719 2.5169 3.2221 2.6317 1.3777 1.3078 2.7495 2.5722 2.0124 1.4176 1.4120 1.2402 1.2354 2.0607 1.3278 1.3285 2.2238 2.3050 1.0576 1.6626 5.5062 4.8369 2.2145 1.8572 2.8450 2.9038 5.4690 1.1506 1.1515 2.1996 1.2028 1.2148 1.9974 1.6001 1.0499 1.0466 1.2108 1.2478 1.0501 1.0547 1.1439 1.1268 2.5437 6.0805 5.2309 4.9003 6.9472 1.0411 1.0400 1.0366 1.0365 1.0999 1.0985 1.1024 1.1025 1.0938 1.0938 1.0963 1.0964 1.0865 1.0947 1.0941 1.0959 1.0748 1.0748</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0004 0.0017 0.0053 0.0055 0.0097 0.0092 0.0153 0.0139 0.0183 0.0379 0.0179 0.0206 0.0716 0.0828 0.0700 0.0852 0.1984 0.2186 0.2035 0.2561 0.3009 0.1981 0.3145 0.3370 0.4284 0.3595 0.6341 0.9603 1.1779 1.2143 1.2154 0.3199 3.0933 2.9505 1.3359 0.4327 2.1285 2.3295 1.0914 1.4044 1.1972 0.7281 0.7381 1.6180 1.5227 1.2927 0.9355 0.9341 0.8713 0.8738 1.4691 1.0078 1.0095 1.7443 1.8285 0.8590 1.4324 5.1203 4.5085 2.1857 1.8458 2.9568 3.0803 6.1522 1.3612 1.3635 2.6827 1.4800 1.5014 2.5221 2.0382 1.3522 1.3524 1.5714 1.6305 1.3796 1.3867 1.5097 1.4933 3.4514 9.1643 8.0319 7.6085 10.8178 5.2560 5.2575 5.3663 5.3699 5.8176 5.8147 5.9949 5.9996 6.1795 6.1810 6.2707 6.2736 6.2896 6.4251 6.5642 6.5916 7.8128 7.8271</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">10.1753 3.5732 0.3844 1.4740 2.9107 13.5799 2.4579 0.7899 0.3656 6.2484 0.0477 0.7496 0.0056 1.7466 0.7489 0.9909 2.6729 3.9693 8.2652 46.0444 14.5032 53.3104 7.1712 29.9378 1.7445 32.4863 0.2374 8.9982 2.6795 0.8490 2.3647 45.3506 0.7283 31.0220 0.7799 109.3853 0.3932 3.3880 2.0388 3.4168 4.3639 4.4917 1.2121 36.7619 40.2964 6.9730 15.2498 20.6804 0.3631 0.7374 3.1671 1.4262 0.8461 238.2918 195.8813 0.0833 29.8403 7.1732 25.6106 95.5711 68.6404 32.8548 107.5539 79.4470 43.7245 29.2227 452.8728 51.4256 110.1275 9.2370 237.0059 39.9339 9.6200 18.0975 88.4085 17.8069 22.5023 150.2357 32.2303 345.2109 5.9727 52.0733 297.7919 128.8885 70.1663 58.8906 99.8334 98.8143 48.6962 40.4974 43.3751 45.3975 18.7355 20.8023 0.7682 0.7595 5.5114 28.2811 0.6894 5.7894 26.6949 9.2813</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N4O2/c1-15(2)11(17)13-9-7-5-6-8-10(9)14-12(18)16(3)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:36O1O1NNNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s7;s8;s1s3s5;s2s4s6;s9;s10s13;s5;s5;s6;s6;s3;s4;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
