<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.9415" y3="2.9184" z3="0.0999"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8741"
                        y3="-0.6578"
                        z3="-0.0120"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.7190"
                        y3="-1.4313"
                        z3="-0.0496"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.5998"
                        y3="-1.0821"
                        z3="-0.0330"/>
                  <atom elementType="N" id="a5" x3="0.0787" y3="0.7728" z3="0.0250"/>
                  <atom elementType="N" id="a6" x3="2.4464" y3="1.1618" z3="0.0432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1156"
                        y3="-1.2344"
                        z3="-0.0468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3701"
                        y3="-0.5389"
                        z3="-0.0178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9541"
                        y3="-2.1923"
                        z3="0.5234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6585"
                        y3="-0.0817"
                        z3="-0.6147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1647"
                        y3="1.5620"
                        z3="0.0533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5873"
                        y3="-0.1728"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3354"
                        y3="-1.9978"
                        z3="0.5254"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0397"
                        y3="0.1129"
                        z3="-0.6125"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4151"
                        y3="3.3387"
                        z3="0.1130"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0204"
                        y3="-2.0700"
                        z3="-0.0563"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8781"
                        y3="-0.8453"
                        z3="-0.0424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4623"
                        y3="4.8503"
                        z3="0.1801"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.4948"
                        y3="-2.4125"
                        z3="-0.0774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4327"
                        y3="-2.4001"
                        z3="0.0558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5437"
                        y3="-3.0945"
                        z3="0.9698"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0485"
                        y3="0.6668"
                        z3="-1.1089"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9220"
                        y3="3.0085"
                        z3="-0.8016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.9328"
                        y3="2.9275"
                        z3="0.9880"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5498"
                        y3="-2.4725"
                        z3="-0.9615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5610"
                        y3="-2.5262"
                        z3="0.8289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.9883"
                        y3="-2.7438"
                        z3="0.9689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4637"
                        y3="1.0053"
                        z3="-1.0637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.9537"
                        y3="-0.6948"
                        z3="-0.0429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.4953"
                        y3="5.2094"
                        z3="0.1905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.0467"
                        y3="5.2125"
                        z3="1.0795"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.0561"
                        y3="5.2911"
                        z3="-0.6779"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.6445"
                        y3="-3.4954"
                        z3="-0.1115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9833"
                        y3="-1.9610"
                        z3="-0.9472"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.9961"
                        y3="-2.0146"
                        z3="0.8111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" 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 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.16469999999987</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/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/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-300.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=000035025.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 15 12 16 7 8 20 8 12 8 11 11 12 9 10 13 21 14 22 17 27 17 28 18 23 24 19 25 26 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3754 1.4203 1.3752 1.4204 1.4104 1.4084 1.0157 1.3444 1.3428 1.3444 1.3428 1.3428 1.3427 1.3949 1.395 1.3949 1.087 1.3948 1.0847 1.3947 1.086 1.395 1.0862 1.5138 1.0966 1.0967 1.5138 1.0967 1.0967 1.0861 1.0937 1.0951 1.0951 1.0937 1.095 1.095</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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 12 7 7 8 8 8 11 3 3 9 3 3 4 7 7 13 7 7 14 1 1 5 2 2 4 9 9 17 10 10 17 1 1 1 18 18 23 2 2 2 19 19 25 13 13 14 15 15 15 30 30 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 5 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 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 16 8 20 20 12 11 12 9 10 10 4 5 5 13 21 21 14 22 22 5 6 6 4 6 6 17 27 27 17 28 28 18 23 24 23 24 24 19 25 26 25 26 26 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">116.5608 116.5676 132.6271 114.3346 112.5855 113.5024 113.5047 113.3686 120.0112 119.9947 119.9942 116.8108 116.8299 126.3593 120.005 120.7212 119.2738 120.001 122.4673 117.4718 116.6845 116.684 126.6314 116.6874 116.679 126.6335 119.9968 120.0072 119.9959 119.9956 120.0344 119.9669 109.007 110.1653 110.322 108.8586 108.924 109.5323 109.0072 110.2678 110.1966 108.8675 108.9732 109.4983 120.0073 120.0039 119.9886 110.9607 110.6207 110.637 108.8207 108.8085 106.8776 110.9623 110.6272 110.6318 108.8092 108.809 106.8858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">15 15 11 11 11 16 16 12 12 12 8 8 20 20 7 7 20 20 12 12 8 8 11 11 8 8 12 12 11 11 3 3 10 10 3 3 9 9 7 7 21 21 7 7 22 22 9 9 27 27 10 10 28 28 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 15 15 15 12 12 16 16 16 7 7 7 7 8 8 8 8 8 8 12 12 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 6 18 23 24 4 6 19 25 26 9 10 9 10 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 13 21 13 21 14 22 14 22 17 27 17 27 17 28 17 28 14 29 14 29 13 29 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0038 -179.8862 179.4016 -61.2119 59.8403 -0.0078 179.8977 179.3987 59.9394 -61.0554 -150.043 29.9757 21.5024 -158.4789 -179.9657 0.0445 8.3769 -171.6129 -179.9969 -0.0083 179.909 0.0142 -179.9964 0.015 -179.8983 -0.0291 179.903 0.0339 -179.9205 -0.0257 -179.9624 0.0624 0.0189 -179.9563 179.9733 2.8593 -0.008 -177.122 -0.0193 179.9701 179.9563 -0.0543 -0.0025 -179.3645 177.2532 -2.1087 0.0088 179.8623 -179.9806 -0.1271 0.0021 -179.8515 179.3645 -0.4891 179.9264 -59.1921 59.0493 59.731 -179.3875 -61.1461 -59.6488 61.2327 179.4741 179.9921 -59.1354 59.1169 -59.6826 61.1899 179.4422 59.69 -179.4375 -61.1852</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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9250 LenP2D= 29471.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 8.47D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 177</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="99">0.00456 0.00577 0.00583 0.01047 0.01421 0.01567 0.01700 0.01989 0.02010 0.02021 0.02153 0.02156 0.02156 0.02157 0.02157 0.02160 0.02174 0.02319 0.02337 0.02420 0.02452 0.02455 0.04007 0.04969 0.05516 0.05591 0.05597 0.05702 0.05707 0.05817 0.05819 0.06131 0.10923 0.11287 0.13519 0.13543 0.15537 0.15874 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16081 0.16199 0.20896 0.21838 0.21918 0.22011 0.22480 0.23499 0.23529 0.24862 0.24996 0.25000 0.25027 0.25067 0.25148 0.27284 0.30932 0.30979 0.33533 0.34046 0.34052 0.34057 0.34069 0.34233 0.34236 0.34240 0.34388 0.34460 0.34760 0.35177 0.35206 0.35260 0.35275 0.35654 0.38341 0.42146 0.42408 0.42451 0.43694 0.45068 0.46282 0.46440 0.46541 0.48634 0.50034 0.50406 0.51548 0.51815 0.54349 0.55534 0.56350 0.57800 0.61412</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.28081698D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00153087 0.00000197 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">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 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="167">2.58982 2.82338 2.58995 2.82316 2.68373 2.60520 1.93514 2.60906 2.57368 2.58450 2.58830 2.56794 2.58056 2.68943 2.68474 2.66181 2.07470 2.66741 2.06132 2.67365 2.07034 2.67142 2.07128 2.88160 2.08907 2.08886 2.88161 2.08828 2.08830 2.06928 2.08900 2.08464 2.08466 2.08899 2.08475 2.08474 2.05432 2.05128 2.29918 2.03248 1.95153 1.99753 1.99404 1.97777 2.03522 2.16229 2.08568 1.98706 2.12027 2.17585 2.10127 2.09082 2.09109 2.08337 2.07684 2.12298 2.06776 2.00210 2.21332 2.07889 1.99644 2.20786 2.10003 2.08502 2.09814 2.11715 2.07584 2.09020 1.84993 1.89527 1.89587 1.96359 1.96394 1.89287 1.84954 1.89529 1.89524 1.96606 1.96601 1.88929 2.07887 2.10064 2.10367 1.91520 1.93493 1.93498 1.89367 1.89356 1.89045 1.91556 1.93494 1.93498 1.89354 1.89358 1.89018 0.00296 -3.13940 3.13278 -1.03684 1.01848 0.00088 -3.14111 3.13934 1.02306 -1.02764 -3.14158 0.00003 0.00260 -3.13897 -3.13669 0.00218 0.00240 3.14128 3.13976 0.00099 3.14131 0.00017 -3.14017 -0.00160 -3.14127 0.00119 -3.14095 -0.00020 3.14149 -0.00054 3.14137 -0.00059 -0.00024 3.14098 -3.14127 0.00080 0.00034 -3.14078 -0.00015 3.14144 -3.14137 0.00022 -0.00006 3.14159 3.14105 -0.00049 0.00043 -3.14117 -3.14115 0.00043 -0.00033 3.14127 3.14121 -0.00038 3.14030 -1.05143 1.04896 1.07143 -3.12030 -1.01991 -1.07308 1.01838 3.11876 3.14101 -1.05064 1.04940 -1.07216 1.01938 3.11942 1.07108 -3.12057 -1.02052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00000 0.00010 -0.00002 0.00010 -0.00012 -0.00007 -0.00003 0.00015 -0.00001 -0.00002 -0.00006 0.00011 0.00010 -0.00001 -0.00012 -0.00011 -0.00002 -0.00010 0.00002 -0.00003 -0.00002 -0.00012 -0.00001 -0.00007 -0.00004 -0.00002 -0.00007 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 0.00006 0.00007 -0.00014 0.00004 0.00010 -0.00007 -0.00002 0.00000 0.00008 -0.00013 0.00005 0.00011 -0.00019 0.00008 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00010 0.00004 -0.00008 0.00005 0.00009 -0.00005 0.00005 0.00000 -0.00009 0.00006 0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">-0.00001 0.00039 0.00001 0.00038 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00010 0.00004 -0.00002 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 -0.00005 -0.00007 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00013 -0.00012 0.00006 0.00005 -0.00001 0.00002 0.00001 0.00007 -0.00008 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00007 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00013 -0.00022 -0.00009 0.00007 0.00019 0.00014 -0.00012 -0.00013 -0.00015 0.00011 0.00012 0.00013 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00014 0.00054 -0.00127 -0.00138 -0.00138 -0.00016 0.00016 0.00000 0.00001 0.00000 0.00259 0.00277 0.00141 0.00159 -0.00300 -0.00049 -0.00186 0.00064 0.00169 -0.00091 0.00070 0.00033 -0.00185 0.00093 0.00039 -0.00039 -0.00086 -0.00011 -0.00021 0.00014 0.00042 0.00035 0.00025 0.00017 -0.00033 -0.00071 -0.00014 -0.00052 -0.00017 -0.00011 -0.00009 -0.00003 -0.00004 -0.00005 0.00035 0.00034 -0.00002 0.00010 -0.00008 0.00004 0.00013 0.00001 0.00014 0.00002 -0.00023 -0.00024 -0.00022 0.00008 0.00007 0.00009 -0.00031 -0.00032 -0.00030 0.00003 0.00002 0.00004 -0.00014 -0.00015 -0.00014 0.00022 0.00021 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">-0.00003 -0.00015 -0.00009 -0.00017 -0.00015 -0.00019 -0.00006 0.00028 0.00005 0.00019 -0.00010 0.00023 0.00013 0.00008 -0.00014 -0.00019 -0.00002 -0.00014 0.00002 -0.00003 -0.00004 -0.00019 0.00000 -0.00009 -0.00003 0.00004 -0.00009 0.00000 -0.00001 -0.00008 0.00000 -0.00009 -0.00010 0.00000 -0.00010 -0.00009 0.00038 0.00033 -0.00017 -0.00006 0.00023 -0.00017 -0.00011 -0.00008 -0.00002 -0.00010 0.00012 0.00020 -0.00033 0.00013 -0.00005 -0.00002 0.00008 -0.00017 -0.00032 0.00049 -0.00005 -0.00007 0.00012 -0.00017 0.00005 0.00012 -0.00006 -0.00002 0.00008 0.00013 -0.00012 -0.00002 0.00015 0.00011 -0.00010 0.00014 -0.00005 -0.00024 0.00014 0.00000 -0.00001 0.00007 0.00007 -0.00025 0.00003 0.00006 -0.00009 0.00009 -0.00016 -0.00013 -0.00004 0.00001 0.00023 0.00008 -0.00014 -0.00016 0.00000 -0.00001 0.00023 -0.00054 -0.00050 0.00265 0.00295 0.00267 -0.00020 0.00040 0.00000 -0.00016 0.00015 -0.00141 -0.00102 -0.00128 -0.00089 0.00021 0.00054 0.00009 0.00041 0.00024 -0.00010 0.00065 -0.00003 -0.00022 0.00014 -0.00001 -0.00006 -0.00011 -0.00006 -0.00055 0.00011 0.00017 0.00070 -0.00020 0.00033 -0.00037 -0.00029 0.00003 0.00010 0.00029 0.00026 -0.00024 -0.00026 0.00005 0.00026 -0.00003 0.00018 -0.00021 -0.00039 -0.00018 -0.00037 0.00004 0.00023 -0.00018 0.00001 0.00066 0.00057 0.00067 0.00036 0.00027 0.00037 0.00061 0.00052 0.00062 -0.00010 -0.00013 -0.00003 0.00003 -0.00001 0.00009 -0.00021 -0.00024 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">-0.00004 0.00023 -0.00008 0.00021 -0.00012 -0.00015 -0.00006 0.00029 0.00004 0.00009 -0.00006 0.00021 0.00017 0.00004 -0.00015 -0.00017 -0.00004 -0.00015 0.00002 -0.00004 -0.00004 -0.00019 -0.00001 -0.00017 -0.00005 -0.00002 -0.00016 -0.00004 -0.00004 -0.00007 0.00000 -0.00009 -0.00010 0.00000 -0.00010 -0.00010 0.00022 0.00020 -0.00029 0.00001 0.00028 -0.00018 -0.00009 -0.00007 0.00005 -0.00018 0.00013 0.00021 -0.00036 0.00016 -0.00007 -0.00004 0.00011 -0.00015 -0.00029 0.00044 -0.00002 -0.00006 0.00008 -0.00009 -0.00001 0.00010 -0.00005 -0.00001 0.00006 0.00009 -0.00008 -0.00001 0.00002 -0.00011 -0.00018 0.00021 0.00014 -0.00009 0.00002 -0.00013 -0.00016 0.00018 0.00019 -0.00012 0.00005 0.00005 -0.00010 0.00010 -0.00014 -0.00011 -0.00006 -0.00001 0.00023 0.00010 -0.00012 -0.00015 -0.00002 -0.00003 0.00023 -0.00068 0.00004 0.00137 0.00157 0.00130 -0.00036 0.00056 0.00000 -0.00015 0.00015 0.00118 0.00175 0.00013 0.00070 -0.00279 0.00004 -0.00178 0.00105 0.00192 -0.00101 0.00134 0.00030 -0.00207 0.00108 0.00038 -0.00045 -0.00097 -0.00017 -0.00076 0.00025 0.00059 0.00105 0.00005 0.00050 -0.00070 -0.00100 -0.00011 -0.00042 0.00012 0.00016 -0.00033 -0.00030 0.00000 0.00021 0.00032 0.00052 -0.00023 -0.00030 -0.00026 -0.00033 0.00017 0.00023 -0.00004 0.00003 0.00043 0.00033 0.00045 0.00043 0.00034 0.00045 0.00029 0.00020 0.00031 -0.00007 -0.00011 0.00000 -0.00012 -0.00016 -0.00005 0.00001 -0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.58977 2.82361 2.58987 2.82337 2.68362 2.60505 1.93508 2.60935 2.57372 2.58459 2.58824 2.56815 2.58073 2.68948 2.68459 2.66164 2.07467 2.66726 2.06133 2.67361 2.07030 2.67123 2.07127 2.88143 2.08901 2.08885 2.88145 2.08825 2.08826 2.06920 2.08900 2.08455 2.08456 2.08899 2.08465 2.08464 2.05454 2.05148 2.29889 2.03248 1.95181 1.99734 1.99396 1.97770 2.03527 2.16211 2.08581 1.98727 2.11991 2.17601 2.10120 2.09079 2.09119 2.08322 2.07654 2.12342 2.06774 2.00204 2.21340 2.07880 1.99643 2.20796 2.09997 2.08501 2.09820 2.11724 2.07575 2.09019 1.84995 1.89516 1.89569 1.96379 1.96408 1.89278 1.84957 1.89516 1.89508 1.96624 1.96620 1.88917 2.07892 2.10069 2.10357 1.91530 1.93478 1.93487 1.89361 1.89354 1.89068 1.91566 1.93482 1.93483 1.89352 1.89355 1.89041 0.00228 -3.13936 3.13416 -1.03527 1.01977 0.00052 -3.14055 3.13934 1.02290 -1.02749 -3.14040 0.00178 0.00273 -3.13827 -3.13948 0.00222 0.00062 -3.14086 -3.14150 -0.00002 -3.14053 0.00047 3.14094 -0.00052 -3.14089 0.00075 3.14127 -0.00037 3.14074 -0.00029 -3.14122 0.00045 -0.00019 3.14148 3.14122 -0.00021 0.00023 -3.14119 -0.00003 3.14159 3.14148 -0.00008 -0.00005 -3.14139 3.14137 0.00003 0.00021 -3.14146 -3.14141 0.00010 -0.00016 3.14150 3.14117 -0.00035 3.14073 -1.05110 1.04940 1.07187 -3.11996 -1.01946 -1.07278 1.01857 3.11907 3.14094 -1.05075 1.04940 -1.07227 1.01922 3.11937 1.07109 -3.12060 -1.02045</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">0.000188 0.000047 0.006076 0.001531</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">-1.051075e-06</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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 15 12 16 7 8 20 8 12 8 11 11 12 9 10 13 21 14 22 17 27 17 28 18 23 24 19 25 26 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3705 1.4941 1.3705 1.494 1.4202 1.3786 1.024 1.3807 1.3619 1.3677 1.3697 1.3589 1.3656 1.4232 1.4207 1.4086 1.0979 1.4115 1.0908 1.4148 1.0956 1.4137 1.0961 1.5249 1.1055 1.1054 1.5249 1.1051 1.1051 1.095 1.1055 1.1031 1.1032 1.1054 1.1032 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 12 7 7 8 8 8 11 3 3 9 3 3 4 7 7 13 7 7 14 1 1 5 2 2 4 9 9 17 10 10 17 1 1 1 18 18 23 2 2 2 19 19 25 13 13 14 15 15 15 30 30 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 5 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 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 16 8 20 20 12 11 12 9 10 10 4 5 5 13 21 21 14 22 22 5 6 6 4 6 6 17 27 27 17 28 28 18 23 24 23 24 24 19 25 26 25 26 26 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">117.7041 117.5297 131.7331 116.4522 111.8145 114.4499 114.2503 113.3178 116.6095 123.8899 119.5005 113.8501 121.4826 124.6671 120.3941 119.7954 119.8105 119.3682 118.9941 121.6376 118.4741 114.712 126.8139 119.1116 114.3874 126.501 120.3226 119.4629 120.2145 121.3038 118.9366 119.7596 105.9933 108.5909 108.6256 112.5052 112.5255 108.4534 105.9709 108.592 108.589 112.6471 112.6442 108.2482 119.1107 120.3578 120.5314 109.7329 110.8631 110.8664 108.4994 108.4928 108.315 109.7535 110.8638 110.866 108.492 108.4942 108.2995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">15 15 11 11 11 16 16 12 12 12 8 8 20 20 7 7 20 20 12 12 8 8 11 11 8 8 12 12 11 11 3 3 10 10 3 3 9 9 7 7 21 21 7 7 22 22 9 9 27 27 10 10 28 28 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 15 15 15 12 12 16 16 16 7 7 7 7 8 8 8 8 8 8 12 12 8 8 11 11 11 11 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 6 18 23 24 4 6 19 25 26 9 10 9 10 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 13 21 13 21 14 22 14 22 17 27 17 27 17 28 17 28 14 29 14 29 13 29 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.1697 -179.8743 179.4953 -59.4064 58.3543 0.0506 -179.9725 179.8712 58.6168 -58.8797 -179.9992 0.0019 0.1492 -179.8497 -179.7193 0.1249 0.1376 -180.0182 -180.1048 0.0567 -180.0162 0.01 180.0816 -0.0916 -179.9816 0.0684 180.0368 -0.0116 179.9942 -0.0309 -180.0128 -0.0341 -0.0139 179.9648 180.0186 0.0457 0.0197 -179.9532 -0.0086 179.991 180.0127 0.0123 -0.0034 -180.0003 179.9688 -0.0282 0.0248 -179.9756 -179.9748 0.0247 -0.0189 179.9816 179.978 -0.0215 179.9262 -60.2423 60.1008 61.3886 -178.7799 -58.4368 -61.4828 58.3487 178.6917 179.9666 -60.1973 60.1263 -61.4301 58.406 178.7297 61.3686 -178.7953</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.9415" y3="2.9184" z3="0.0999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8741"
                                 y3="-0.6578"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.7190"
                                 y3="-1.4313"
                                 z3="-0.0496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.5998"
                                 y3="-1.0821"
                                 z3="-0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.0787" y3="0.7728" z3="0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.4464" y3="1.1618" z3="0.0432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1156"
                                 y3="-1.2344"
                                 z3="-0.0468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3701"
                                 y3="-0.5389"
                                 z3="-0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9541"
                                 y3="-2.1923"
                                 z3="0.5234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6585"
                                 y3="-0.0817"
                                 z3="-0.6147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1647"
                                 y3="1.5620"
                                 z3="0.0533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5873"
                                 y3="-0.1728"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3354"
                                 y3="-1.9978"
                                 z3="0.5254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0397"
                                 y3="0.1129"
                                 z3="-0.6125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.4151"
                                 y3="3.3387"
                                 z3="0.1130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0204"
                                 y3="-2.0700"
                                 z3="-0.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8781"
                                 y3="-0.8453"
                                 z3="-0.0424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4623"
                                 y3="4.8503"
                                 z3="0.1801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.4948"
                                 y3="-2.4125"
                                 z3="-0.0774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4327"
                                 y3="-2.4001"
                                 z3="0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5437"
                                 y3="-3.0945"
                                 z3="0.9698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0485"
                                 y3="0.6668"
                                 z3="-1.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9220"
                                 y3="3.0085"
                                 z3="-0.8016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.9328"
                                 y3="2.9275"
                                 z3="0.9880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5498"
                                 y3="-2.4725"
                                 z3="-0.9615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5610"
                                 y3="-2.5262"
                                 z3="0.8289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.9883"
                                 y3="-2.7438"
                                 z3="0.9689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4637"
                                 y3="1.0053"
                                 z3="-1.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.9537"
                                 y3="-0.6948"
                                 z3="-0.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4953"
                                 y3="5.2094"
                                 z3="0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.0467"
                                 y3="5.2125"
                                 z3="1.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.0561"
                                 y3="5.2911"
                                 z3="-0.6779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.6445"
                                 y3="-3.4954"
                                 z3="-0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.9833"
                                 y3="-1.9610"
                                 z3="-0.9472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.9961"
                                 y3="-2.0146"
                                 z3="0.8111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" 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 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.16469999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.626216 0.000000 4.658272 4.657927 0.000000 4.056479 2.313636 2.345005 0.000000 2.313792 4.056236 2.345197 2.399534 0.000000 2.313781 2.313508 4.092986 2.399505 2.399512 0.000000 5.158791 6.017490 1.410414 3.718546 2.974720 5.153806 0.000000 3.506177 3.506022 1.408378 1.344418 1.344360 2.684609 2.581330 0.000000 6.440055 7.018950 2.429634 4.720183 4.270608 6.375420 1.394913 3.751924 0.000000 4.740385 6.585590 2.429489 4.412742 2.937967 5.295199 1.394980 3.120535 2.416047 0.000000 1.375431 3.503231 3.538186 2.681049 1.342771 1.342765 4.311640 2.247271 5.592877 4.214835 0.000000 3.503472 1.375211 3.538054 1.342766 2.681026 1.342738 4.821450 2.247286 5.921172 5.282385 2.244159 0.000000 7.224662 8.335484 3.705387 6.031328 5.235542 7.497226 2.416134 4.956328 1.394928 2.789850 6.568573 7.178530 0.000000 5.761137 7.973883 3.705193 5.793773 4.219371 6.603001 2.416070 4.497204 2.789757 1.394843 5.443249 6.661301 2.416052 0.000000 1.420277 5.863862 4.782436 4.860515 2.614465 3.596102 4.881647 3.958463 6.099747 4.154699 2.378234 4.621470 6.634535 4.906104 0.000000 5.864142 1.420449 4.782248 2.614535 4.860568 3.596096 6.192642 3.958591 6.999619 6.990912 4.621521 2.378282 8.376335 8.368968 6.996882 0.000000 6.932058 8.754261 4.200186 6.482233 5.214658 7.595003 2.789771 5.257194 2.415847 2.416037 6.505358 7.495744 1.394696 1.395018 6.119508 8.982393 0.000000 2.389419 7.012876 6.291038 6.284190 4.116156 4.699395 6.309394 5.456696 7.478311 5.457071 3.670984 5.879143 7.875062 5.989070 1.513825 8.248699 7.210316 0.000000 7.013022 2.389543 6.290853 4.116183 6.284167 4.699245 7.701107 5.456783 8.473096 8.496918 5.879073 3.670924 9.857392 9.877787 8.248604 1.513805 10.490681 9.396894 0.000000 5.493343 4.646368 1.015702 2.424060 3.213996 4.580012 2.049765 2.028292 2.572798 3.283098 4.271994 3.752928 3.951384 4.446599 5.739112 4.466725 4.710481 7.251526 5.929009 0.000000 7.004164 6.934666 2.671131 4.714229 4.767142 6.623879 2.162572 3.999584 1.087045 3.405992 6.022889 5.983774 2.147191 3.876739 6.830162 6.722343 3.396008 8.250800 8.135062 2.402896 0.000000 3.933319 6.167248 2.700317 4.186443 2.412871 4.666528 2.178789 2.914419 3.414523 1.084705 3.532244 4.839778 3.873105 2.125581 3.361560 6.740147 3.380903 4.656095 8.212640 3.656940 4.325921 0.000000 2.072065 6.088333 4.507609 4.866542 2.585154 3.933206 4.471756 3.855893 5.738761 3.549606 2.679092 4.803867 6.202844 4.259144 1.096573 7.125584 5.574844 2.137121 8.431312 5.497954 6.558535 2.616676 0.000000 2.074079 6.079528 4.485695 4.851123 2.567729 3.928019 4.448734 3.837331 5.523935 3.821253 2.671659 4.793818 6.004187 4.487360 1.096688 7.113351 5.555280 2.138044 8.424056 5.431613 6.233764 3.279107 1.791465 0.000000 6.082072 2.073610 4.487573 2.568623 4.853214 3.928747 5.870803 3.839254 6.677137 6.661770 4.795384 2.671698 8.038196 8.025373 7.116532 1.096749 8.632614 8.427550 2.137348 4.111015 6.422425 6.420116 7.075586 7.283835 0.000000 6.085794 2.072695 4.504328 2.583525 4.863751 3.932048 5.887222 3.853324 6.530800 6.836793 4.801790 2.678616 7.919877 8.173929 7.121723 1.096698 8.648873 8.427374 2.138665 4.069794 6.132714 6.739199 7.306759 7.068408 1.791240 0.000000 8.244889 9.157275 4.581148 6.867904 6.239544 8.448988 3.400344 5.877722 2.154203 3.875891 7.565557 8.058540 1.086042 3.400206 7.657906 9.091849 2.153874 8.875654 10.540393 4.658903 2.469628 4.959019 7.263499 6.972165 8.757808 8.553215 0.000000 5.850650 8.566848 4.581288 6.495045 4.676828 6.999943 3.400576 5.181128 3.875877 2.154511 5.765110 7.227328 3.400045 1.086156 4.818770 9.080324 2.153950 5.687026 10.574775 5.394348 4.962850 2.439225 4.077394 4.513489 8.736230 8.969350 4.296792 0.000000 7.785845 9.827918 5.286262 7.563429 6.208729 8.603258 3.875848 6.325771 3.400118 3.400175 7.468201 8.557040 2.153989 2.154117 6.853431 10.068467 1.086078 7.807262 11.576694 5.779207 4.290946 4.270936 6.293494 6.276404 9.711877 9.728493 2.480753 2.480418 0.000000 3.345876 7.955847 6.690231 7.015167 4.710444 5.651704 6.477935 6.046988 7.551429 5.476963 4.516409 6.758128 7.753841 5.752660 2.161564 9.136384 6.939522 1.093686 10.345367 7.684514 8.406022 4.757067 2.481309 2.481830 9.262382 9.263543 8.721258 5.297063 7.402120 0.000000 2.650128 7.092305 6.782422 6.578128 4.563324 4.820856 6.892504 5.864065 8.009064 6.181988 3.953373 6.051707 8.455664 6.750367 2.158358 8.373478 7.887284 1.095075 9.442502 7.696068 8.702210 5.462815 3.055247 2.487774 8.688879 8.502975 9.416271 6.529743 8.494750 1.779914 0.000000 2.649266 7.099997 6.796043 6.589126 4.572703 4.825416 6.906281 5.875647 8.155103 6.019969 3.958514 6.059673 8.594258 6.602546 2.158569 8.383785 7.899721 1.095083 9.449101 7.741563 8.932646 5.098946 2.486412 3.056101 8.518207 8.698560 9.628995 6.240634 8.505993 1.779785 1.759182 0.000000 7.956113 3.346071 6.690177 4.710603 7.015290 5.651662 8.083035 6.047228 8.719925 8.991461 6.758185 4.516458 10.111719 10.346717 9.136415 2.161600 10.851402 10.345470 1.093730 6.177381 8.269011 8.803463 9.268003 9.258694 2.481248 2.482876 10.713944 11.105795 11.931735 11.262393 10.420238 10.428500 0.000000 7.093991 2.649840 6.782853 4.563255 6.578992 4.821041 8.181128 5.864654 9.060534 8.850030 6.052391 3.952992 10.423314 10.240782 8.375582 2.158370 10.955978 9.445124 1.095005 6.508754 8.813027 8.452295 8.508836 8.687627 2.486717 3.056390 11.165134 10.860585 12.037981 10.422977 9.529419 9.370015 1.779765 0.000000 7.098540 2.649771 6.795117 4.572692 6.588109 4.824889 8.194168 5.875087 8.956586 8.981710 6.058775 3.958703 10.335463 10.357132 8.381447 2.158435 10.970139 9.446478 1.095015 6.484486 8.609271 8.694360 8.700140 8.512655 3.055514 2.488325 11.009708 11.047266 12.052755 10.425564 9.364741 9.532784 1.779770 1.759163 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4585697 0.2253157 0.1535989</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.00657 -10.03499 -10.03352 -10.02684 -9.95720 -9.94758 -9.94736 -9.91194 -9.91022 -9.90650 -9.90335 -9.90207 -9.88507 -9.88475 -1.02556 -1.01027 -0.95758 -0.89119 -0.84376 -0.83783 -0.78317 -0.71398 -0.70213 -0.69264 -0.68747 -0.62682 -0.62403 -0.57951 -0.57706 -0.55716 -0.54720 -0.52365 -0.51123 -0.48810 -0.47285 -0.46188 -0.45951 -0.44127 -0.43989 -0.41878 -0.40632 -0.39686 -0.38415 -0.36823 -0.36660 -0.36097 -0.35733 -0.35287 -0.34795 -0.33699 -0.32879 -0.31819 -0.31637 -0.31026 -0.30484 -0.29373 -0.29267 -0.27231 -0.24362 -0.23887 -0.23813 -0.23202 -0.22126 -0.19909</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.06586 -0.05767 -0.04065 -0.01947 0.06356 0.07050 0.07617 0.07893 0.09313 0.09569 0.09670 0.10597 0.11262 0.11911 0.13147 0.13520 0.14719 0.15241 0.15801 0.16825 0.16888 0.17408 0.17497 0.17730 0.18020 0.19097 0.19224 0.19728 0.19881 0.20976 0.21394 0.21821 0.22153 0.22411 0.24487 0.25207 0.26177 0.26439 0.26770 0.27146 0.27787 0.27890 0.28197 0.28932 0.29491 0.30701 0.31066 0.31531 0.32269 0.32783 0.33200 0.33818 0.34122 0.35284 0.36002 0.36741 0.37125 0.37940 0.38330 0.38902 0.39676 0.40592 0.41610 0.41870 0.42024 0.42493 0.43565 0.44308 0.46019 0.46950 0.47815 0.49191 0.51011 0.51151 0.54041 0.55012 0.57547 0.58364 0.58692 0.61025 0.62565 0.63785 0.64121 0.65203 0.66510 0.67381 0.71238 0.72920 0.74109 0.76391 0.77358 0.78879 0.80098 0.81767 0.83100 0.84004 0.85042 0.86657 0.87396 0.87943 0.89897 0.90938 0.91966 0.94021 0.94844 0.95596 0.97575 0.98971 1.00649 1.03434 1.04578 1.07597 1.07738 1.08578 1.09340 1.09977 1.10256 1.12074 1.13330 1.16442 1.17318 1.18691 1.26963 1.28030 1.29264 1.31107 1.31808 1.34291 1.41391 1.43907 1.50091 1.52707 1.74265 1.75789 22.28593 22.40921 22.43809 22.43997 22.51030 22.51975 22.53892 22.55971 22.63523 22.63774 22.64465 22.67838 22.79238 31.46546 31.50232 31.53214 31.55835 41.52961 41.53186</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13229 0.85937 0.95017 0.86485 1.11562 1.06371 1.27834 0.23375 0.23773 0.44514 1.13229 0.85937 0.95005 0.86626 1.10664 1.07173 1.27916 0.28665 0.18298 0.44514 1.15909 0.83118 0.81989 0.74361 0.96462 0.98779 1.18043 0.08676 0.18593 0.47749 1.15957 0.83045 0.87583 0.71150 0.92304 1.13292 0.94229 -0.07273 0.28169 0.33084 1.15959 0.83040 0.88048 0.70289 1.11590 0.94511 0.93505 0.23646 -0.03366 0.33469 1.15962 0.83040 0.88264 0.71901 1.05000 1.00100 0.92615 0.10043 0.01594 0.28960 1.17434 0.81408 0.76796 0.27334 0.81604 0.93720 0.84675 -0.09868 -0.09652 0.09018 1.17435 0.81433 0.78462 0.20981 0.88168 0.88672 0.79524 0.08855 0.16020 0.18349 1.17430 0.81409 0.74899 0.52743 0.92869 0.90431 0.81831 0.11242 0.19021 0.22653 1.17432 0.81403 0.75577 0.50726 0.93901 0.89931 0.80718 0.04395 0.13823 0.22882 1.17434 0.81422 0.78799 0.22612 0.91089 0.83034 0.80239 0.19393 0.03985 0.18365 1.17433 0.81423 0.78615 0.23284 0.83368 0.90435 0.80530 0.08794 0.16041 0.18489 1.17438 0.81414 0.75726 0.49968 0.92401 0.90052 0.79963 0.02013 0.10700 0.20865 1.17438 0.81409 0.75622 0.51591 0.92659 0.90102 0.79664 -0.00734 0.15783 0.20595 1.17431 0.81422 0.75065 0.56558 0.72452 0.91658 0.98349 0.05149 0.04419 0.19608 1.17431 0.81423 0.75049 0.56493 0.94173 0.69890 0.98396 0.06532 0.04080 0.19642 1.17437 0.81416 0.75473 0.51269 0.94458 0.88361 0.80183 0.15380 0.02867 0.18651 1.17418 0.81430 0.72579 0.67876 0.93213 0.86599 0.93978 0.20607 0.11930 0.23672 1.17418 0.81430 0.72608 0.67673 0.86976 0.92796 0.94002 0.12292 0.20136 0.23720 0.49707 0.18489 0.51923 0.24313 0.51483 0.22000 0.51924 0.27336 0.51726 0.25816 0.51795 0.26373 0.51821 0.26540 0.51996 0.24573 0.52052 0.24608 0.52019 0.24562 0.51204 0.27711 0.51232 0.25543 0.51248 0.25679 0.51209 0.27742 0.51237 0.25585 0.51242 0.25598</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1837 -2.8424 0.0439</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2681</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.7892 -99.2322 -111.7969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7285 -0.8923 -3.8878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5164 8.0406 -4.5242 -14.7285 -0.8923 -3.8878</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6343 -16.8944 -0.1659 -25.2040 -59.4212 1.1269 8.1770 2.8830 8.9782 13.5902</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5631.3919 -2822.7098 -203.5291 -80.9789 -23.9430 12.6684 -19.6287 4.0569 5.9647 -1409.7862 -1052.7221 -525.3588 -56.6762 -31.1141 22.1470</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="1.031105"
                                 y3="2.974589"
                                 z3="-0.057067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.832598"
                                 y3="-0.670615"
                                 z3="0.004389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.775222"
                                 y3="-1.41189"
                                 z3="0.040484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.513494"
                                 y3="-1.083943"
                                 z3="0.024372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.028727"
                                 y3="0.844581"
                                 z3="-0.008587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.447455"
                                 y3="1.164917"
                                 z3="-0.026212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.184796"
                                 y3="-1.238739"
                                 z3="0.038165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.261059"
                                 y3="-0.502921"
                                 z3="0.018897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.972643"
                                 y3="-2.423644"
                                 z3="0.065694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.827273"
                                 y3="0.028088"
                                 z3="0.010369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.163812"
                                 y3="1.610842"
                                 z3="-0.029232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.546574"
                                 y3="-0.196781"
                                 z3="0.00094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.37899"
                                 y3="-2.344531"
                                 z3="0.065757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.237478"
                                 y3="0.089238"
                                 z3="0.01097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.352696"
                                 y3="3.537913"
                                 z3="-0.059147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.022543"
                                 y3="-2.152167"
                                 z3="0.032902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.023591"
                                 y3="-1.085362"
                                 z3="0.038619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.189167"
                                 y3="5.053861"
                                 z3="-0.079378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.529978"
                                 y3="-2.382095"
                                 z3="0.02719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.434258"
                                 y3="-2.377305"
                                 z3="0.059428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4812"
                                 y3="-3.405172"
                                 z3="0.086652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.215422"
                                 y3="0.93087"
                                 z3="-0.011399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.886545"
                                 y3="3.157982"
                                 z3="-0.949516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.880539"
                                 y3="3.180947"
                                 z3="0.844081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.52219"
                                 y3="-2.588593"
                                 z3="-0.850481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.53453"
                                 y3="-2.552499"
                                 z3="0.939975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.970572"
                                 y3="-3.266416"
                                 z3="0.086998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.725771"
                                 y3="1.0703"
                                 z3="-0.010564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.116839"
                                 y3="-1.023178"
                                 z3="0.039055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.183672"
                                 y3="5.536527"
                                 z3="-0.08322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.365009"
                                 y3="5.401121"
                                 z3="0.809008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.360472"
                                 y3="5.377807"
                                 z3="-0.979327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.74256"
                                 y3="-3.466704"
                                 z3="0.048167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.989451"
                                 y3="-1.952944"
                                 z3="-0.879326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.001917"
                                 y3="-1.915882"
                                 z3="0.908644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 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 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.16469999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.597787 0.000000 4.744842 4.667204 0.000000 4.087911 2.355734 2.312148 0.000000 2.354579 4.094560 2.395915 2.434097 0.000000 2.298241 2.299724 4.126746 2.435614 2.439912 0.000000 5.301246 6.044248 1.420171 3.701553 3.040081 5.219143 0.000000 3.562557 3.575503 1.378612 1.380655 1.367661 2.750281 2.554214 0.000000 6.722052 7.027672 2.419285 4.682086 4.437909 6.501052 1.423187 3.761409 0.000000 4.855254 6.696425 2.507062 4.480967 2.970481 5.395968 1.420704 3.133662 2.456661 0.000000 1.370471 3.511209 3.591883 2.717907 1.369671 1.358896 4.397479 2.298972 5.778957 4.293650 0.000000 3.515338 1.370543 3.537284 1.361933 2.724717 1.365571 4.844886 2.305997 5.951879 5.378558 2.276058 0.000000 7.587967 8.380688 3.722580 6.025957 5.440950 7.676264 2.457239 4.992372 1.408570 2.835528 6.810040 7.251239 0.000000 6.007316 8.105773 3.773788 5.869431 4.332601 6.771027 2.444947 4.537351 2.813784 1.411531 5.611669 6.790087 2.438495 0.000000 1.494070 5.935691 4.968803 4.985097 2.720675 3.670564 5.116880 4.087924 6.513053 4.295024 2.452406 4.728353 7.129501 5.195171 0.000000 5.936364 1.493951 4.854546 2.726995 4.993275 3.672525 6.274188 4.107185 7.000529 7.188463 4.726144 2.450110 8.403799 8.558758 7.178315 0.000000 7.290521 8.865961 4.260899 6.537100 5.408588 7.802851 2.842936 5.316687 2.449106 2.462597 6.749672 7.622230 1.414834 1.413655 6.572783 9.108823 0.000000 2.411002 6.996515 6.493363 6.370436 4.215509 4.698775 6.602512 5.575857 7.980092 5.676799 3.699655 5.921146 8.503640 6.406596 1.524877 8.347331 7.815090 0.000000 6.995786 2.410557 6.379422 4.221061 6.377812 4.699584 7.799046 5.594003 8.502810 8.697868 5.916936 3.698241 9.909114 10.075265 8.346245 1.524880 10.632943 9.381546 0.000000 5.550101 4.595855 1.024031 2.338322 3.255693 4.567159 2.088341 1.999606 2.538815 3.393353 4.297325 3.693706 3.944872 4.533284 5.916968 4.462563 4.767759 7.436502 5.964326 0.000000 7.284112 6.881033 2.624055 4.620558 4.936518 6.722358 2.187154 3.993449 1.097886 3.451502 6.201607 5.964866 2.174167 3.911668 7.263485 6.623563 3.442032 8.765627 8.076459 2.290681 0.000000 3.836510 6.256481 2.750527 4.238581 2.245809 4.668771 2.170391 2.861754 3.439781 1.090802 3.447014 4.893706 3.926224 2.190332 3.204481 6.958398 3.457384 4.594495 8.424278 3.757870 4.345287 0.000000 2.123082 6.151292 4.677203 4.970169 2.659867 3.992538 4.689576 3.956897 6.044585 3.805790 2.728466 4.893272 6.595878 4.644188 1.105486 7.298080 6.008122 2.199507 8.533357 5.644638 6.833123 2.757899 0.000000 2.123449 6.144369 4.663799 4.959093 2.648096 3.987146 4.678057 3.943991 6.032763 3.798075 2.721632 4.885186 6.586035 4.639158 1.105379 7.289742 6.001253 2.199677 8.526985 5.631076 6.820028 2.752564 1.793754 0.000000 6.146869 2.122686 4.543809 2.657856 4.969885 3.990402 5.931398 3.967470 6.561207 6.921255 4.885862 2.719836 7.957870 8.253807 7.292121 1.105073 8.722418 8.530877 2.200945 4.065226 6.130719 6.783132 7.243610 7.452728 0.000000 6.148978 2.122653 4.547970 2.660747 4.972985 3.991795 5.937164 3.970487 6.566908 6.927925 4.888054 2.721626 7.964377 8.261110 7.293962 1.105081 8.729626 8.530047 2.200915 4.069071 6.135488 6.789766 7.464963 7.237019 1.790862 0.000000 8.659735 9.178279 4.587199 6.841799 6.473208 8.641565 3.445926 5.917052 2.168511 3.931076 7.837845 8.120194 1.095578 3.435640 8.224659 9.062042 2.182235 9.597735 10.537891 4.622707 2.493236 5.021727 7.682872 7.672681 8.571191 8.577529 0.000000 6.063835 8.733653 4.665910 6.600789 4.759853 7.173867 3.433743 5.229184 3.909849 2.165858 5.914365 7.381912 3.433243 1.096073 5.021479 9.323046 2.176693 6.037737 10.821315 5.505267 5.007735 2.514218 4.469866 4.468899 9.062109 9.069773 4.344716 0.000000 8.190512 9.955742 5.355742 7.630589 6.423300 8.839636 3.937948 6.399114 3.442090 3.453582 7.742777 8.702822 2.183302 2.184091 7.351091 10.202045 1.095015 8.490096 11.725833 5.841729 4.346727 4.363703 6.768704 6.763252 9.805748 9.813227 2.519592 2.513998 0.000000 3.386657 7.981181 6.961512 7.149609 4.846631 5.683248 6.849906 6.210685 8.160081 5.749181 4.574342 6.840515 8.505489 6.245604 2.164615 9.286236 7.655667 1.105451 10.382190 7.950516 9.036948 4.720354 2.548770 2.549615 9.420796 9.420228 9.584435 5.700783 8.208583 0.000000 2.661170 7.038292 6.950387 6.632550 4.641508 4.793704 7.154260 5.957582 8.539284 6.300632 3.963199 6.062071 9.113345 7.073602 2.177232 8.428052 8.467878 1.103146 9.373718 7.855228 9.282968 5.226359 3.112951 2.545935 8.749699 8.562890 10.203720 6.733776 9.158537 1.792433 0.000000 2.660032 7.043206 6.959153 6.640112 4.647851 4.797121 7.161868 5.965676 8.547769 6.305609 3.967123 6.067619 9.120812 7.077485 2.177281 8.434209 8.473305 1.103155 9.378323 7.864628 9.292585 5.229471 2.546284 3.113056 8.571849 8.754891 10.211742 6.735205 9.163256 1.792367 1.788493 0.000000 7.981174 3.386442 6.834018 4.854185 7.158093 5.684643 8.234494 6.231510 8.777417 9.255109 6.837572 4.572631 10.183582 10.594681 9.285921 2.164878 11.026372 10.382758 1.105445 6.272161 8.224080 9.092397 9.424801 9.417547 2.551213 2.550782 10.715074 11.409374 12.108520 11.359935 10.398810 10.404229 0.000000 7.038600 2.660326 6.848327 4.648228 6.641880 4.795268 8.256524 5.976942 9.024065 9.080235 6.058879 3.963884 10.418785 10.466767 8.428822 2.177286 11.085234 9.376062 1.103203 6.505796 8.648352 8.740116 8.567719 8.747784 2.547991 3.113833 11.080663 11.167396 12.176623 10.400945 9.411009 9.243123 1.792392 0.000000 7.039764 2.659758 6.851082 4.649731 6.643830 4.795777 8.260661 5.978759 9.028351 9.085181 6.060087 3.964672 10.423887 10.472418 8.429804 2.177309 11.090921 9.374594 1.103196 6.508336 8.651990 8.745007 8.754871 8.564463 3.113857 2.548384 11.085782 11.173429 12.182666 10.399754 9.237055 9.412132 1.792411 1.788397 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4260550 0.2218722 0.1464423</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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9188 LenP2D= 29117.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 8.44D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 212 213 213 213 MxSgAt= 35 MxSgA2= 35.</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">-872.919375008629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.993415201724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074040193094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.277059825546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283644623823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.279557772973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002497947427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.301274111137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021716338164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303220045938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001945934800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303312199246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092153308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303321243054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009043808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303349885094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028642040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303349942614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350148054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350243536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350256353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350256570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350256646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.303350256655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-873.303350257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.703141584486e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.787275553145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.668177214551e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.25254947e+00 -1.11829526e+00 1.72758185e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037416147 -0.009493628 -0.000120961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001871920 0.038034470 0.001062562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025869762 -0.007807861 0.004129872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001321489 -0.017986448 0.000266289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008509404 0.006758827 -0.001182878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015680363 0.012876240 0.000051456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018587500 0.015937414 -0.001846035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052899739 -0.022495678 -0.002831370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087110 -0.014273612 0.006318517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006455159 0.017446441 -0.013053701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726886 0.021592879 0.001180211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020719215 -0.007694488 0.000460241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151820 -0.006843284 0.002238753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043411 0.003833366 -0.001934061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033519512 0.015369975 0.001386453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008432989 -0.035894119 -0.001447879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016521397 0.002741843 0.001054742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010773680 0.005142358 0.000003047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007142612 0.009507475 0.000424228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073922 -0.006528773 -0.000099078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004091084 -0.004938015 0.003099768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007453053 0.000473088 0.001968987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004291072 -0.006428760 -0.003214411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004007669 -0.006901446 0.001874940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007312408 -0.002496280 -0.002438983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007211987 -0.002754304 0.002521622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153062 -0.004754630 0.002621903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001854708 0.005200219 -0.002963484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006574310 0.000667326 0.000335714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006486052 0.000700244 0.000073484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398540 0.002522835 0.005762510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552602 0.003162941 -0.005506718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583564 -0.006485328 -0.000195450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003042749 0.001077164 -0.005666491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174241 0.000731545 0.005666198</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052899739</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011711148</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322854222846</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322888602253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034379407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322885875415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002726838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889068821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003193406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889151972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889157205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889157998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889158036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322889158090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-873.322889158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.692551946048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.743093073492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646885186779e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115476 29.115515 22.044375 22.044775 22.045011 22.044773 15.956647 15.956841 15.957346 15.957167 15.959590 15.959621 15.954827 15.956190 15.955818 15.956200 15.954157 15.956306 15.956380 2.288061 2.514881 2.048882 1.995422 2.176772 2.101332 1.588179 1.576816 1.559234 1.701641 1.617892 1.812311 1.801995 1.528952 1.583166 1.592989 1.683880 1.583750 1.573249 1.432717 1.682329 1.742319 1.176095 1.421396 1.098738 1.086889 1.428552 1.350490 1.199871 1.247414 1.508543 1.476248 1.380610 1.188152 1.277228 1.155416 1.541473 1.659492 1.120620 1.205885 1.556362 2.175573 2.150046 1.463683 2.002826 2.057302 1.196767 1.947784 1.958803 1.561558 1.807858 2.086112 1.433700 1.766607 2.367844 1.528755 1.889725 2.375569 1.404698 1.325736 1.107020 1.750254 1.252520 1.154544 1.230308 1.352915 1.632478 1.740779 1.822982 1.431933 1.160995 1.120797 1.343736 1.306953 1.762959 1.139943 1.746750 1.169064 1.398919 1.721179 1.779138 1.051490 1.131381 1.989118 1.986910 1.802943 1.272314 1.333130 0.997456 1.487210 1.449422 1.408704 1.456392 1.837897 1.679001 1.205566 1.951046 1.642628 1.720409 1.767481 1.337434 1.289900 1.768956 1.667298 1.941824 1.793864 1.403562 1.719876 1.861709 2.537098 1.547496 2.484439 1.893035 2.322997 1.334196 1.477040 2.459432 2.437399 2.293169 2.667856 1.536485 2.052448 2.636764 3.137235 2.230983 3.826733 2.089515 2.129051 2.211699 2.101146 2.708369 2.523644 2.091948 2.130671 1.990678 2.151480 3.015945 2.104940 2.465449 2.281219 2.552328 2.746114 2.455766 2.704156 2.795531 2.776284 2.581514 2.551026 2.950140 2.974386 2.820659 2.858514 2.662822 3.005764 2.865331 2.989813 2.878241 2.813377 2.785388 2.740875 2.689950 2.468042 2.519482 2.628533 2.637571 2.590406 2.592433 2.764411 2.704108 2.761740 2.915109 2.611185 2.738724 2.701450 2.717306 3.163185 3.729156 3.073988 3.834047 3.656819 3.481875 3.827120 5.343193 5.323883 57.408742 57.392989 57.400115 57.399985 57.404971 57.403597 57.407781 57.406252 57.384296 57.382594 57.390213 57.396273 57.381674 80.073459 80.073822 80.070879 80.069757 105.845512 105.844329</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.692551946048D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2557.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:40:57 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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.180953 -0.180267 -0.436781 -0.115387 -0.106914 0.025207 0.475313 0.021014 -0.445287 -0.307880 0.036311 0.015872 -0.205399 -0.241295 -0.221126 -0.231089 -0.254941 -0.693030 -0.690509 0.318040 0.237643 0.265162 0.207396 0.224582 0.218312 0.216396 0.234311 0.233403 0.234197 0.210848 0.232245 0.230732 0.210495 0.231775 0.231600</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.00193 -10.03184 -10.03084 -10.02626 -9.96365 -9.95789 -9.95618 -9.91627 -9.91471 -9.91178 -9.90824 -9.90503 -9.89329 -9.89251 -1.00739 -0.99266 -0.94077 -0.88687 -0.82501 -0.82379 -0.77482 -0.70949 -0.69904 -0.68994 -0.68235 -0.61906 -0.61482 -0.57487 -0.57477 -0.55416 -0.54222 -0.51919 -0.50511 -0.47949 -0.46971 -0.45373 -0.44718 -0.44212 -0.43209 -0.41249 -0.39945 -0.39283 -0.38135 -0.37259 -0.36330 -0.35712 -0.35459 -0.35143 -0.34533 -0.33161 -0.33124 -0.31770 -0.31716 -0.30779 -0.30582 -0.29893 -0.29747 -0.27317 -0.23991 -0.23568 -0.23230 -0.23028 -0.21740 -0.19726</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.201227 -0.202671 -0.413408 -0.165625 -0.154185 -0.005452 0.456187 0.075961 -0.445055 -0.333522 0.058478 0.028378 -0.198613 -0.218707 -0.227627 -0.229725 -0.256917 -0.679427 -0.676410 0.330700 0.223049 0.306884 0.223657 0.223959 0.223913 0.223874 0.227745 0.223726 0.229910 0.207002 0.234723 0.234820 0.206725 0.234419 0.234459</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">-1.16939993e+00 -1.06998180e+00 2.78317832e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9723 -2.7196 0.0707</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0294</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.7267 -93.5818 -114.6161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7851 0.3024 -0.3656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7518 12.3930 -8.6412 -15.7851 0.3024 -0.3656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.5039 -6.5739 -2.6150 -26.7206 -67.7967 0.8391 19.9010 6.3445 0.0613 1.2089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5683.5311 -2968.5557 -143.3821 -191.0322 12.2755 -63.8110 22.6967 12.1271 29.7239 -1433.5023 -1107.4726 -577.2416 5.8284 2.9475 -22.2571</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">-873.3228892</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.865E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.601E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7893956,9.2139273,-6.4245317,-11.7358513,0.2248235,-0.271838</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1693999 -1.0699818 0.0278318</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.03110481"
                        y3="2.97458853"
                        z3="-0.05706728">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000059931 -0.000074672 0.000095475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000077093 0.000068422 -0.000041610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000034201 0.000072070 0.000037439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000157327 -0.000095911 0.000107532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000065262 0.000009627 0.000115500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000101331 0.000073952 -0.000013968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004298 0.000046935 0.000070776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000062989 0.000045225 -0.000356338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000105571 -0.000029852 -0.000030253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000033251 -0.000004732 -0.000019436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000121468 -0.000017778 -0.000109067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002450 -0.000059785 0.000124569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000064708 0.000007501 -0.000002447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007529 -0.000132133 0.000008825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000115307 0.000157154 -0.000050072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000128400 -0.000145845 0.000003112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000067833 0.000066276 0.000005343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000036459 -0.000023750 -0.000014179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013027 0.000032848 -0.000005617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000042160 0.000021194 0.000002721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002938 0.000026906 0.000023318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000052269 -0.000014600 0.000024435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029631 -0.000017300 0.000037278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000028152 0.000000604 -0.000010750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003462 0.000022402 0.000024268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006627 0.000026333 -0.000025961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014033 0.000022106 0.000005178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010029 -0.000006210 -0.000005016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000038628 0.000015818 -0.000010126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000022034 0.000009278 0.000005458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000029817 -0.000028262 -0.000023223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000034481 -0.000025810 0.000020639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011307 0.000011887 0.000002137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000036830 -0.000030429 0.000024434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000038371 -0.000029466 -0.000020375</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.832598"
                        y3="-0.67061451"
                        z3="0.00438884"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.7752219"
                        y3="-1.41189044"
                        z3="0.04048427"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.51349369"
                        y3="-1.08394335"
                        z3="0.02437191"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.02872679"
                        y3="0.84458147"
                        z3="-0.00858725"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.44745514"
                        y3="1.16491685"
                        z3="-0.02621186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1847958"
                        y3="-1.2387388"
                        z3="0.03816502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2610594"
                        y3="-0.50292097"
                        z3="0.01889721"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9726431"
                        y3="-2.42364417"
                        z3="0.06569379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8272729"
                        y3="0.02808831"
                        z3="0.01036866"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16381186"
                        y3="1.61084157"
                        z3="-0.02923214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54657394"
                        y3="-0.19678141"
                        z3="0.00094007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37898956"
                        y3="-2.34453146"
                        z3="0.06575738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.23747847"
                        y3="0.08923786"
                        z3="0.01097014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.35269636"
                        y3="3.53791258"
                        z3="-0.05914665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02254325"
                        y3="-2.15216701"
                        z3="0.032902"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.02359096"
                        y3="-1.08536154"
                        z3="0.03861857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.18916656"
                        y3="5.05386067"
                        z3="-0.07937838"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.5299783"
                        y3="-2.38209489"
                        z3="0.02718991"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.43425842"
                        y3="-2.37730514"
                        z3="0.05942803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4811997"
                        y3="-3.40517236"
                        z3="0.08665222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.21542241"
                        y3="0.93087026"
                        z3="-0.01139852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.88654493"
                        y3="3.15798216"
                        z3="-0.94951593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88053882"
                        y3="3.18094737"
                        z3="0.84408136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5221902"
                        y3="-2.5885932"
                        z3="-0.85048053"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53453029"
                        y3="-2.5524989"
                        z3="0.93997487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.97057194"
                        y3="-3.26641596"
                        z3="0.0869982"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.72577095"
                        y3="1.07030026"
                        z3="-0.01056375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.11683927"
                        y3="-1.023178"
                        z3="0.03905451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.18367151"
                        y3="5.53652728"
                        z3="-0.08322011"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.36500858"
                        y3="5.40112056"
                        z3="0.80900809"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.36047194"
                        y3="5.37780683"
                        z3="-0.97932722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74255965"
                        y3="-3.4667044"
                        z3="0.04816692"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.98945071"
                        y3="-1.95294433"
                        z3="-0.87932613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.00191704"
                        y3="-1.91588172"
                        z3="0.90864377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 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 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.16469999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.0311"
                        y3="2.97459"
                        z3="-0.05707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8326"
                        y3="-0.67062"
                        z3="0.00439"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.77522"
                        y3="-1.41189"
                        z3="0.04048"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.51349"
                        y3="-1.08394"
                        z3="0.02437"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.02873"
                        y3="0.84458"
                        z3="-0.00859"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.44746"
                        y3="1.16492"
                        z3="-0.02621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1848"
                        y3="-1.23874"
                        z3="0.03817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26106"
                        y3="-0.50292"
                        z3="0.0189"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.97264"
                        y3="-2.42364"
                        z3="0.06569"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82727"
                        y3="0.02809"
                        z3="0.01037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16381"
                        y3="1.61084"
                        z3="-0.02923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54657"
                        y3="-0.19678"
                        z3="0.00094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37899"
                        y3="-2.34453"
                        z3="0.06576"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.23748"
                        y3="0.08924"
                        z3="0.01097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3527"
                        y3="3.53791"
                        z3="-0.05915"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02254"
                        y3="-2.15217"
                        z3="0.0329"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.02359"
                        y3="-1.08536"
                        z3="0.03862"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.18917"
                        y3="5.05386"
                        z3="-0.07938"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.52998"
                        y3="-2.3821"
                        z3="0.02719"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.43426"
                        y3="-2.37731"
                        z3="0.05943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4812"
                        y3="-3.40517"
                        z3="0.08665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.21542"
                        y3="0.93087"
                        z3="-0.0114"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.88655"
                        y3="3.15798"
                        z3="-0.94952"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88054"
                        y3="3.18095"
                        z3="0.84408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52219"
                        y3="-2.58859"
                        z3="-0.85048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53453"
                        y3="-2.5525"
                        z3="0.93998"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.97057"
                        y3="-3.26642"
                        z3="0.0870"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.72577"
                        y3="1.0703"
                        z3="-0.01056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.11684"
                        y3="-1.02318"
                        z3="0.03906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.18367"
                        y3="5.53653"
                        z3="-0.08322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.36501"
                        y3="5.40112"
                        z3="0.80901"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.36047"
                        y3="5.37781"
                        z3="-0.97933"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74256"
                        y3="-3.4667"
                        z3="0.04817"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.98945"
                        y3="-1.95294"
                        z3="-0.87933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.00192"
                        y3="-1.91588"
                        z3="0.90864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 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 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.16469999999987</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/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/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-967.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=000035025-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">000035025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000364 0.000067 0.023452 0.006330</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">-1.734323e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1353.6298182715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.031105"
                                 y3="2.974589"
                                 z3="-0.057067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.832598"
                                 y3="-0.670615"
                                 z3="0.004389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.775222"
                                 y3="-1.41189"
                                 z3="0.040484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.513494"
                                 y3="-1.083943"
                                 z3="0.024372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.028727"
                                 y3="0.844581"
                                 z3="-0.008587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.447455"
                                 y3="1.164917"
                                 z3="-0.026212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.184796"
                                 y3="-1.238739"
                                 z3="0.038165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.261059"
                                 y3="-0.502921"
                                 z3="0.018897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.972643"
                                 y3="-2.423644"
                                 z3="0.065694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.827273"
                                 y3="0.028088"
                                 z3="0.010369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.163812"
                                 y3="1.610842"
                                 z3="-0.029232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.546574"
                                 y3="-0.196781"
                                 z3="0.00094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.37899"
                                 y3="-2.344531"
                                 z3="0.065757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.237478"
                                 y3="0.089238"
                                 z3="0.01097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.352696"
                                 y3="3.537913"
                                 z3="-0.059147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.022543"
                                 y3="-2.152167"
                                 z3="0.032902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.023591"
                                 y3="-1.085362"
                                 z3="0.038619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.189167"
                                 y3="5.053861"
                                 z3="-0.079378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.529978"
                                 y3="-2.382095"
                                 z3="0.02719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.434258"
                                 y3="-2.377305"
                                 z3="0.059428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4812"
                                 y3="-3.405172"
                                 z3="0.086652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.215422"
                                 y3="0.93087"
                                 z3="-0.011399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.886545"
                                 y3="3.157982"
                                 z3="-0.949516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.880539"
                                 y3="3.180947"
                                 z3="0.844081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.52219"
                                 y3="-2.588593"
                                 z3="-0.850481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.53453"
                                 y3="-2.552499"
                                 z3="0.939975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.970572"
                                 y3="-3.266416"
                                 z3="0.086998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.725771"
                                 y3="1.0703"
                                 z3="-0.010564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.116839"
                                 y3="-1.023178"
                                 z3="0.039055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.183672"
                                 y3="5.536527"
                                 z3="-0.08322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.365009"
                                 y3="5.401121"
                                 z3="0.809008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.360472"
                                 y3="5.377807"
                                 z3="-0.979327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.74256"
                                 y3="-3.466704"
                                 z3="0.048167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.989451"
                                 y3="-1.952944"
                                 z3="-0.879326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.001917"
                                 y3="-1.915882"
                                 z3="0.908644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 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 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.16469999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.597788 0.000000 4.744843 4.667204 0.000000 4.087911 2.355734 2.312148 0.000000 2.354580 4.094560 2.395914 2.434096 0.000000 2.298241 2.299725 4.126746 2.435614 2.439912 0.000000 5.301247 6.044248 1.420171 3.701554 3.040081 5.219143 0.000000 3.562558 3.575503 1.378611 1.380656 1.367660 2.750281 2.554213 0.000000 6.722052 7.027672 2.419285 4.682086 4.437909 6.501052 1.423187 3.761409 0.000000 4.855255 6.696425 2.507061 4.480967 2.970481 5.395968 1.420704 3.133662 2.456661 0.000000 1.370471 3.511210 3.591883 2.717907 1.369672 1.358896 4.397480 2.298972 5.778957 4.293651 0.000000 3.515338 1.370543 3.537285 1.361932 2.724716 1.365571 4.844886 2.305997 5.951879 5.378558 2.276058 0.000000 7.587968 8.380688 3.722580 6.025957 5.440950 7.676264 2.457239 4.992372 1.408570 2.835527 6.810041 7.251239 0.000000 6.007316 8.105772 3.773788 5.869430 4.332601 6.771026 2.444947 4.537351 2.813784 1.411530 5.611669 6.790086 2.438495 0.000000 1.494069 5.935691 4.968803 4.985097 2.720676 3.670564 5.116880 4.087924 6.513054 4.295024 2.452406 4.728352 7.129502 5.195171 0.000000 5.936364 1.493951 4.854546 2.726995 4.993274 3.672525 6.274188 4.107185 7.000529 7.188463 4.726144 2.450110 8.403799 8.558757 7.178315 0.000000 7.290521 8.865961 4.260899 6.537101 5.408588 7.802851 2.842935 5.316686 2.449106 2.462597 6.749672 7.622230 1.414833 1.413656 6.572784 9.108822 0.000000 2.411003 6.996516 6.493363 6.370436 4.215510 4.698775 6.602512 5.575858 7.980092 5.676799 3.699655 5.921146 8.503640 6.406596 1.524877 8.347332 7.815090 0.000000 6.995786 2.410556 6.379422 4.221060 6.377812 4.699584 7.799046 5.594003 8.502810 8.697868 5.916936 3.698241 9.909114 10.075264 8.346245 1.524880 10.632942 9.381547 0.000000 5.550102 4.595855 1.024032 2.338322 3.255692 4.567159 2.088341 1.999606 2.538816 3.393353 4.297325 3.693706 3.944873 4.533284 5.916969 4.462563 4.767759 7.436502 5.964325 0.000000 7.284112 6.881033 2.624055 4.620559 4.936517 6.722358 2.187153 3.993449 1.097886 3.451501 6.201608 5.964866 2.174167 3.911667 7.263485 6.623563 3.442031 8.765627 8.076459 2.290682 0.000000 3.836510 6.256481 2.750526 4.238581 2.245809 4.668771 2.170391 2.861753 3.439781 1.090803 3.447014 4.893706 3.926224 2.190332 3.204481 6.958397 3.457384 4.594495 8.424277 3.757870 4.345286 0.000000 2.123083 6.151293 4.677202 4.970168 2.659867 3.992537 4.689576 3.956896 6.044585 3.805790 2.728466 4.893272 6.595878 4.644187 1.105486 7.298080 6.008122 2.199508 8.533357 5.644638 6.833122 2.757899 0.000000 2.123449 6.144369 4.663798 4.959093 2.648096 3.987146 4.678056 3.943990 6.032763 3.798074 2.721631 4.885185 6.586035 4.639157 1.105379 7.289741 6.001253 2.199677 8.526985 5.631076 6.820028 2.752563 1.793754 0.000000 6.146869 2.122686 4.543809 2.657856 4.969885 3.990402 5.931398 3.967470 6.561207 6.921254 4.885862 2.719836 7.957871 8.253807 7.292121 1.105073 8.722418 8.530878 2.200945 4.065225 6.130719 6.783131 7.243609 7.452728 0.000000 6.148978 2.122652 4.547970 2.660747 4.972985 3.991795 5.937164 3.970487 6.566907 6.927924 4.888054 2.721627 7.964377 8.261110 7.293963 1.105081 8.729626 8.530048 2.200915 4.069070 6.135488 6.789766 7.464963 7.237018 1.790862 0.000000 8.659736 9.178279 4.587199 6.841800 6.473208 8.641565 3.445926 5.917052 2.168511 3.931076 7.837845 8.120194 1.095579 3.435640 8.224660 9.062041 2.182235 9.597735 10.537891 4.622707 2.493236 5.021727 7.682872 7.672681 8.571191 8.577529 0.000000 6.063835 8.733653 4.665909 6.600789 4.759853 7.173867 3.433743 5.229184 3.909849 2.165857 5.914366 7.381912 3.433242 1.096073 5.021480 9.323046 2.176693 6.037737 10.821314 5.505267 5.007734 2.514218 4.469866 4.468899 9.062109 9.069772 4.344715 0.000000 8.190512 9.955742 5.355742 7.630589 6.423299 8.839635 3.937947 6.399114 3.442090 3.453582 7.742778 8.702822 2.183302 2.184092 7.351091 10.202045 1.095015 8.490096 11.725832 5.841729 4.346727 4.363703 6.768703 6.763252 9.805747 9.813226 2.519592 2.513997 0.000000 3.386657 7.981181 6.961511 7.149609 4.846632 5.683248 6.849906 6.210685 8.160081 5.749181 4.574341 6.840515 8.505488 6.245603 2.164615 9.286236 7.655667 1.105451 10.382190 7.950516 9.036947 4.720354 2.548770 2.549614 9.420796 9.420228 9.584435 5.700783 8.208582 0.000000 2.661170 7.038293 6.950387 6.632551 4.641509 4.793704 7.154261 5.957583 8.539285 6.300633 3.963199 6.062071 9.113346 7.073602 2.177232 8.428052 8.467879 1.103146 9.373718 7.855228 9.282968 5.226360 3.112951 2.545936 8.749699 8.562890 10.203721 6.733777 9.158537 1.792434 0.000000 2.660032 7.043207 6.959152 6.640112 4.647852 4.797121 7.161868 5.965676 8.547769 6.305609 3.967123 6.067619 9.120812 7.077485 2.177280 8.434209 8.473305 1.103156 9.378323 7.864628 9.292585 5.229471 2.546284 3.113056 8.571849 8.754891 10.211742 6.735205 9.163256 1.792367 1.788493 0.000000 7.981174 3.386441 6.834018 4.854185 7.158092 5.684643 8.234495 6.231510 8.777417 9.255109 6.837572 4.572631 10.183583 10.594681 9.285921 2.164879 11.026372 10.382759 1.105445 6.272161 8.224080 9.092397 9.424801 9.417547 2.551213 2.550782 10.715074 11.409374 12.108520 11.359935 10.398810 10.404229 0.000000 7.038600 2.660326 6.848328 4.648228 6.641879 4.795268 8.256524 5.976943 9.024065 9.080235 6.058880 3.963884 10.418785 10.466767 8.428822 2.177287 11.085234 9.376063 1.103203 6.505796 8.648353 8.740116 8.567719 8.747784 2.547991 3.113834 11.080663 11.167396 12.176623 10.400945 9.411009 9.243123 1.792392 0.000000 7.039764 2.659758 6.851082 4.649731 6.643829 4.795777 8.260661 5.978759 9.028351 9.085181 6.060087 3.964673 10.423887 10.472418 8.429805 2.177309 11.090921 9.374595 1.103196 6.508335 8.651990 8.745006 8.754871 8.564463 3.113857 2.548384 11.085782 11.173429 12.182666 10.399754 9.237055 9.412132 1.792411 1.788398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.896676"
                                 y3="2.955058"
                                 z3="-0.004665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.763853"
                                 y3="-0.639234"
                                 z3="-0.001135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.829799"
                                 y3="-1.464524"
                                 z3="0.005789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.452607"
                                 y3="-1.094866"
                                 z3="0.003423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.066909"
                                 y3="0.806683"
                                 z3="0.001101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.34563"
                                 y3="1.171119"
                                 z3="-0.002482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.242278"
                                 y3="-1.316961"
                                 z3="0.001935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.189826"
                                 y3="-0.53666"
                                 z3="0.004474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.008507"
                                 y3="-2.516271"
                                 z3="0.004929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.907619"
                                 y3="-0.061701"
                                 z3="-0.004617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.054098"
                                 y3="1.593662"
                                 z3="-0.001576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.469434"
                                 y3="-0.188826"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.416055"
                                 y3="-2.4627"
                                 z3="0.00173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.318699"
                                 y3="-0.026167"
                                 z3="-0.007623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.497137"
                                 y3="3.493126"
                                 z3="-0.000988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.980646"
                                 y3="-2.11737"
                                 z3="0.000648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.083383"
                                 y3="-1.215146"
                                 z3="-0.004312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.361166"
                                 y3="5.011906"
                                 z3="0.007332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.492026"
                                 y3="-2.319766"
                                 z3="-0.004247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.471379"
                                 y3="-2.42378"
                                 z3="0.008044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.499346"
                                 y3="-3.488941"
                                 z3="0.009406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.312238"
                                 y3="0.852281"
                                 z3="-0.007653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.021289"
                                 y3="3.120133"
                                 z3="-0.90001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.021122"
                                 y3="3.10997"
                                 z3="0.893716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.490991"
                                 y3="-2.54636"
                                 z3="-0.89232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.497261"
                                 y3="-2.543226"
                                 z3="0.898529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.990821"
                                 y3="-3.395401"
                                 z3="0.003955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.8247"
                                 y3="0.946106"
                                 z3="-0.012674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.177578"
                                 y3="-1.172825"
                                 z3="-0.006399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.364276"
                                 y3="5.476438"
                                 z3="0.009065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.18391"
                                 y3="5.352644"
                                 z3="0.903836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.185203"
                                 y3="5.362388"
                                 z3="-0.88463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.72425"
                                 y3="-3.400543"
                                 z3="-0.002591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.94635"
                                 y3="-1.865629"
                                 z3="-0.901134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.952736"
                                 y3="-1.861479"
                                 z3="0.887247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 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 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.16469999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,16,17,13,14,9,10,7,8,11,12,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:35OONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s4s5;s7;s7;s1s5s6;s2s4s6;s9;s10;s1;s2;s13s14;s15;s16;s3;s9;s10;s15;s15;s16;s16;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4260549 0.2218722 0.1464423</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= 10731 NPrTT= 55062 LenC2= 9188 LenP2D= 29117.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 8.44D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 212 213 213 213 MxSgAt= 35 MxSgA2= 35.</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">-872.960869116652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.017432863796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056563747144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.286387158333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268954294537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.283449720567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002937437765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.320707974670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037258254102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322731882631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002023907961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322856655519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124772888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322874142666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017487147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322877397037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003254370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876106830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001290206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876235947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876304322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876405815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876412031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876412343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-873.322876412373</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">-873.322876412388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-873.322876412</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">8.692552540451e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.743093200687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646885251958e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311922981.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.83D+02 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.49D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 8.72D-01 9.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.85D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 7.18D-08 2.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.80D-12 3.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.26D-15 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 108 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 194.82 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">281.905 1.483 214.825 0.077 -0.204 87.719</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">482.275 13.174 396.682 0.169 -0.697 136.805</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">PT2305.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:50:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80453 -18.80329 -14.05341 -14.01031 -14.00996 -14.00192 -10.03184 -10.03084 -10.02626 -9.96365 -9.95789 -9.95618 -9.91627 -9.91471 -9.91178 -9.90824 -9.90503 -9.89329 -9.89251 -1.00739 -0.99266 -0.94077 -0.88687 -0.82501 -0.82379 -0.77482 -0.70949 -0.69904 -0.68994 -0.68235 -0.61906 -0.61482 -0.57487 -0.57477 -0.55416 -0.54222 -0.51919 -0.50511 -0.47948 -0.46971 -0.45373 -0.44718 -0.44212 -0.43209 -0.41249 -0.39945 -0.39283 -0.38135 -0.37259 -0.36330 -0.35712 -0.35459 -0.35143 -0.34533 -0.33161 -0.33124 -0.31769 -0.31716 -0.30779 -0.30582 -0.29893 -0.29747 -0.27317 -0.23991 -0.23568 -0.23230 -0.23028 -0.21740 -0.19726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.06666 -0.05550 -0.04310 -0.01794 0.04618 0.05477 0.06324 0.07078 0.08125 0.08867 0.09229 0.09924 0.10526 0.11174 0.12616 0.13029 0.14247 0.14755 0.15771 0.16169 0.16391 0.16545 0.16631 0.16984 0.17857 0.18746 0.18805 0.18978 0.19291 0.20242 0.21326 0.21668 0.21677 0.21750 0.24119 0.25448 0.26572 0.26685 0.26716 0.27208 0.27366 0.27425 0.27730 0.28466 0.28775 0.29854 0.30126 0.30694 0.32078 0.32576 0.32631 0.33004 0.33311 0.34730 0.35552 0.36227 0.36814 0.36895 0.38227 0.38756 0.38940 0.39258 0.40278 0.41218 0.41757 0.42546 0.42865 0.43232 0.45066 0.46110 0.47010 0.47972 0.48767 0.49191 0.51755 0.54533 0.55839 0.57124 0.58320 0.58920 0.61530 0.62276 0.62639 0.64048 0.64628 0.67380 0.70407 0.71907 0.73707 0.75508 0.77103 0.79041 0.79661 0.81280 0.83566 0.84013 0.84537 0.85560 0.86692 0.87919 0.89816 0.91538 0.93123 0.93699 0.94507 0.94864 0.98813 1.00380 1.01704 1.04756 1.05412 1.07069 1.07212 1.08097 1.08470 1.08708 1.09622 1.11531 1.14002 1.14579 1.18078 1.19746 1.26732 1.27847 1.28028 1.31117 1.32758 1.39556 1.41289 1.44191 1.50854 1.52497 1.72960 1.74712 22.28368 22.40641 22.43448 22.43608 22.49878 22.50640 22.54572 22.55681 22.62086 22.62327 22.63305 22.67242 22.77084 31.46560 31.49885 31.53599 31.55675 41.52575 41.52648</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.201219 -0.202670 -0.413406 -0.165604 -0.154136 -0.005415 0.456166 0.075937 -0.445046 -0.333523 0.058448 0.028371 -0.198610 -0.218716 -0.227632 -0.229765 -0.256915 -0.679442 -0.676411 0.330699 0.223050 0.306881 0.223660 0.223958 0.223918 0.223878 0.227744 0.223727 0.229909 0.207007 0.234728 0.234824 0.206726 0.234419 0.234459</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.201219 -0.202670 -0.082707 -0.165604 -0.154136 -0.005415 0.456166 0.075937 -0.221997 -0.026642 0.058448 0.028371 0.029135 0.005011 0.219986 0.218031 -0.027006 -0.002883 -0.000807</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">-1.14985752e+00 -1.09131355e+00 4.10472700e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81904570e+02 1.48299086e+00 2.14824811e+02 7.72079339e-02 -2.04362375e-01 8.77189440e+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">-6.0392 -5.7663 0.0005 0.0007 0.0008 0.4129 33.5363 39.1356 57.0410</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">33.5017 39.1354 57.0397 64.2228 66.0325 85.5656 98.2057 120.1180 161.3091 178.1555 197.9855 212.9531 245.8195 256.1362 257.3796 274.1211 274.5040 300.6047 365.9310 383.3316 408.9519 508.7531 528.5155 583.8982 607.3800 620.1048 649.8361 661.0605 694.6516 700.4797 720.5931 728.4893 767.3457 790.0436 803.1427 803.2600 807.0059 842.2053 850.6677 875.6606 897.3516 916.3821 973.2406 984.7609 998.6566 1005.8163 1022.3469 1026.7401 1042.7071 1068.1516 1091.1679 1114.0140 1118.2341 1134.5812 1135.1672 1171.4806 1186.2765 1218.9525 1248.6387 1248.7978 1257.9928 1275.6407 1316.4190 1319.6991 1345.7770 1379.5738 1389.8335 1401.3113 1403.4559 1422.0895 1439.6126 1458.0871 1460.3364 1461.6061 1472.9393 1473.6058 1486.0222 1487.7481 1489.0274 1520.4790 1559.6733 1602.4780 1617.0370 2996.7074 2996.8465 3002.6174 3007.4807 3064.0234 3067.6977 3093.8178 3093.9076 3109.7522 3110.0762 3111.5666 3130.5635 3143.8136 3165.4947 3191.5369 3522.6002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.5992 3.5020 4.8678 4.3953 2.3763 1.8621 3.5246 2.4226 4.4236 7.1323 8.2933 2.1203 1.2867 1.9264 3.8478 4.4566 4.3421 4.4465 4.3013 4.7428 2.9337 2.8523 7.0527 7.4468 6.7686 6.7910 6.9670 1.8987 2.8889 4.0248 2.5164 6.7233 1.7428 7.9645 1.1940 3.4762 1.0956 1.2703 4.2614 4.5137 8.7352 1.4320 1.3518 6.1941 1.3048 2.3578 2.7044 2.3765 3.7322 5.2035 1.8720 2.2232 2.3655 1.4473 1.4410 1.0575 1.1114 3.6849 1.1383 1.1426 3.7506 5.0961 1.6353 1.7104 1.5859 3.0360 3.1705 1.2985 1.4551 2.7421 3.3650 3.1809 1.0399 1.0397 1.1266 1.0837 2.1213 1.1199 1.1934 4.0567 3.9306 4.3670 6.1753 1.0375 1.0362 1.0560 1.0576 1.1073 1.1069 1.0985 1.0984 1.1024 1.1022 1.0886 1.0869 1.0932 1.0998 1.0948 1.0751</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0024 0.0032 0.0093 0.0107 0.0061 0.0080 0.0200 0.0206 0.0678 0.1334 0.1915 0.0567 0.0458 0.0745 0.1502 0.1973 0.1928 0.2367 0.3394 0.4106 0.2891 0.4350 1.1607 1.4959 1.4712 1.5386 1.7334 0.4889 0.8213 1.1635 0.7699 2.1022 0.6046 2.9289 0.4538 1.3215 0.4204 0.5309 1.8168 2.0392 4.1443 0.7085 0.7544 3.5391 0.7667 1.4054 1.6654 1.4761 2.3908 3.4979 1.3132 1.6256 1.7427 1.0977 1.0940 0.8551 0.9215 3.2259 1.0457 1.0498 3.4971 4.8859 1.6697 1.7551 1.6922 3.4044 3.6083 1.5023 1.6887 3.2672 4.1089 3.9844 1.3066 1.3086 1.4401 1.3865 2.7600 1.4604 1.5590 5.5256 5.6335 6.6072 9.5137 5.4892 5.4829 5.6095 5.6361 6.1251 6.1373 6.1949 6.1949 6.2810 6.2815 6.2098 6.2759 6.3661 6.4929 6.5705 7.8599</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0576 0.8943 4.1801 0.1704 0.0367 4.0504 2.3897 0.1347 1.4810 0.3063 0.1945 0.9447 0.1945 3.6376 1.6522 0.0009 0.0238 1.1280 15.5077 4.3267 0.0064 19.7633 7.2091 7.3614 14.0408 3.2467 13.0970 24.9468 21.3041 13.1482 15.0003 3.6950 79.0262 60.4124 3.4864 3.3080 3.9821 1.6611 5.3248 2.8447 0.2893 10.8593 0.0000 0.9335 1.8030 14.1846 2.4689 0.5635 34.4507 259.4160 97.0133 4.5287 9.7316 8.9401 1.2408 0.0044 5.8838 36.2282 0.0129 0.0035 40.7211 495.6773 278.0606 257.2332 28.8887 94.7277 140.5105 72.1591 8.9070 330.6844 474.1021 528.7131 11.7293 11.9549 57.3422 3.0859 16.4940 30.7289 1.7587 434.2939 586.6298 112.2382 42.4813 26.8696 24.7643 18.9433 18.3052 12.3844 10.6696 24.7243 27.3797 35.5517 42.8134 13.5227 1.2882 28.4866 25.9587 13.2312 33.4196</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a13 a27" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a18 a31" order="S"/>
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                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.16469999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N4O2/c1-3-18-12-15-11(16-13(17-12)19-4-2)14-10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
