<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.66478"
                        y3="-0.07405"
                        z3="-2.06368"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.66686"
                        y3="1.50736"
                        z3="2.0815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.30809"
                        y3="-1.33572"
                        z3="0.02951"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.56653"
                        y3="-1.71168"
                        z3="0.29647"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.38436"
                        y3="1.17791"
                        z3="-0.14992"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.66627"
                        y3="2.05678"
                        z3="0.02034"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.5610"
                        y3="0.67815"
                        z3="0.3322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.13541"
                        y3="-1.65037"
                        z3="-0.12562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92072"
                        y3="0.05266"
                        z3="0.27023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97844"
                        y3="-0.94784"
                        z3="0.96714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50618"
                        y3="0.08135"
                        z3="-1.22312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66074"
                        y3="-1.17082"
                        z3="-1.49147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.86783"
                        y3="1.45438"
                        z3="0.89082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.92318"
                        y3="-0.08026"
                        z3="-0.00069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3645"
                        y3="-2.29092"
                        z3="0.21043"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.33307"
                        y3="-0.33448"
                        z3="0.16878"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.20652"
                        y3="0.79573"
                        z3="0.17493"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.30887"
                        y3="2.17405"
                        z3="-0.13056"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23563"
                        y3="-2.76255"
                        z3="-0.03851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9731"
                        y3="-0.32205"
                        z3="0.33967"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55708"
                        y3="-1.69362"
                        z3="1.53917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.32908"
                        y3="-0.43841"
                        z3="1.70457"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.98016"
                        y3="1.01622"
                        z3="-1.50899"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29699"
                        y3="-1.94593"
                        z3="-1.96804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8520"
                        y3="-0.96278"
                        z3="-2.21413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83513"
                        y3="1.77754"
                        z3="1.12023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.35225"
                        y3="2.21289"
                        z3="0.24708"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.25193"
                        y3="0.70139"
                        z3="-1.99595"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.16534"
                        y3="-3.35198"
                        z3="0.26684"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.29496"
                        y3="0.92354"
                        z3="2.76966"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.93177"
                        y3="3.20497"
                        z3="-0.24945"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.98437"
                        y3="-0.23126"
                        z3="0.43675"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1542"
                        y3="1.49303"
                        z3="0.32439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.14999999999986</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/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/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-7502.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=000189165.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 28 13 30 8 14 15 15 16 14 18 17 18 17 32 33 10 12 19 10 11 13 20 21 22 12 23 24 25 26 27 16 29 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4398 0.975 1.4349 0.9761 1.4855 1.3984 1.4357 1.3371 1.4027 1.3768 1.3592 1.3806 1.3708 1.3686 1.0086 1.0079 1.5487 1.54 1.1201 1.541 1.5501 1.5339 1.1193 1.1037 1.1068 1.5345 1.1101 1.1103 1.1043 1.1061 1.1065 1.4426 1.0811 1.4284 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 13 8 8 14 15 14 17 17 17 32 3 3 3 10 10 12 10 10 10 11 11 13 8 8 8 9 9 21 1 1 1 9 9 12 8 8 8 11 11 24 2 2 2 9 9 26 3 3 5 3 3 4 4 4 14 6 6 7 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">28 30 14 15 15 16 18 18 32 33 33 10 12 19 12 19 19 11 13 20 13 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 5 16 16 4 29 29 14 17 17 7 16 16 6 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">110.9893 110.5347 127.976 125.9623 106.0454 105.6556 113.7031 118.5525 120.318 120.8031 118.8638 111.0507 110.9862 106.806 107.3902 110.2952 110.3443 106.5105 112.909 109.2397 111.3248 108.5069 108.2557 107.9556 110.1552 111.0723 110.6417 111.1766 105.8596 110.196 104.666 108.7745 107.5004 112.9787 112.4013 106.6753 111.0262 112.9074 109.2084 111.3572 105.682 110.5038 109.694 102.3368 112.5248 112.0834 109.215 130.5899 105.6128 123.7969 112.4195 121.6042 125.9763 110.2662 132.4311 117.3025 118.5941 118.8793 122.5263 127.7648 116.7724 115.4627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 32 32 33 33 3 3 3 12 12 12 19 19 19 3 3 3 10 10 10 19 19 19 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 11 11 11 20 20 20 1 1 1 9 9 9 23 23 23 3 3 5 5 4 4 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">9 12 23 9 26 27 10 12 19 10 12 19 5 16 5 16 4 29 4 29 3 29 14 17 3 16 6 31 7 16 5 31 6 16 6 16 9 21 22 9 21 22 9 21 22 11 24 25 11 24 25 11 24 25 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 2 26 27 2 26 27 2 26 27 8 24 25 8 24 25 8 24 25 4 17 4 17 6 7 6 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-67.3877 177.3049 56.9718 -64.9721 59.6567 175.5124 59.4784 -59.9041 179.7759 -122.1992 118.4183 -1.9017 -1.4525 178.7658 179.9604 0.1787 -178.8462 1.231 -0.2222 179.855 0.1618 -179.9195 -0.042 179.8098 179.9255 -0.3275 0.2073 -179.8172 179.6856 -0.1321 0.0183 -179.9574 179.3063 -0.8831 0.7302 -179.4592 -116.2854 122.8047 5.8429 5.2265 -115.6833 127.3549 125.5082 4.5983 -112.3635 105.665 -135.4476 -16.9708 -15.8873 103.0 -138.5232 -136.1379 -17.2505 101.2263 7.3486 127.9545 -114.7155 129.8308 -109.5633 7.7667 -109.6588 10.9471 128.2771 -130.7943 -17.2881 107.3038 105.7312 -140.7626 -16.1707 -13.3004 100.2057 -135.2024 80.1796 -42.8172 -166.374 -160.0729 76.9303 -46.6265 -40.8912 -163.8881 72.5551 137.7546 17.6892 -98.643 20.5804 -99.4851 144.1827 -104.3593 135.5752 19.243 -0.0916 -179.9685 -179.8921 0.231 -179.8276 0.3622 0.0159 -179.7942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8746 LenP2D= 29026.</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= 210 RedAO= T EigKep= 1.47D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 26 out of a maximum of 198</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="93">0.00053 0.00170 0.00252 0.00357 0.00677 0.01004 0.01179 0.01640 0.01680 0.01770 0.01814 0.02022 0.02057 0.02101 0.02108 0.02215 0.02299 0.03393 0.03990 0.04018 0.04407 0.04651 0.04726 0.04865 0.04967 0.05099 0.05204 0.05568 0.05781 0.05876 0.06022 0.06105 0.06384 0.07100 0.07270 0.07464 0.09569 0.11307 0.12091 0.13796 0.14250 0.15215 0.15566 0.15672 0.16005 0.16034 0.16099 0.16497 0.18800 0.20209 0.22135 0.23026 0.24318 0.24822 0.24992 0.25021 0.25315 0.25565 0.26649 0.27522 0.28363 0.29259 0.29714 0.30462 0.31505 0.31798 0.32576 0.32682 0.32982 0.33167 0.33225 0.33247 0.33296 0.33366 0.34102 0.35384 0.35795 0.36357 0.37812 0.40185 0.42259 0.43285 0.45349 0.46153 0.46289 0.46623 0.48834 0.49454 0.51201 0.51669 0.51948 0.52343 0.54758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.04148541D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082275 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000105 0.00000102</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.77881 1.86995 2.78196 1.87165 2.79989 2.64796 2.65319 2.54381 2.65837 2.58820 2.58384 2.59964 2.58569 2.58561 1.92341 1.92349 2.96444 2.95040 2.08684 2.93042 2.93799 2.90342 2.09472 2.08608 2.08996 2.90977 2.09731 2.08870 2.08158 2.10321 2.08756 2.68964 2.05713 2.69523 2.06802 1.91111 1.89927 2.22061 2.21058 1.85186 1.80918 1.95034 2.06507 2.09182 2.07758 2.11378 1.95588 1.97881 1.83433 1.85028 1.92560 1.92018 1.80492 1.98392 1.92047 1.97680 1.87583 1.89785 1.84260 1.94320 1.89958 1.97464 1.91380 1.88881 1.98509 1.88162 1.94016 1.81932 1.91288 1.92031 1.85289 1.92277 1.95841 1.87841 1.96580 1.88420 1.97445 1.93582 1.81048 1.91336 1.93059 1.89579 2.24816 1.83650 2.19853 1.98453 2.12107 2.17758 1.94270 2.30394 2.03655 2.07590 2.07541 2.13187 2.24048 2.02615 2.01656 -1.38847 2.88662 0.78057 -1.14155 1.01670 3.04898 1.04287 -1.05093 3.13451 -2.11903 2.07036 -0.02739 -0.01543 3.12688 -3.14007 0.00224 -3.12740 0.01363 -0.00264 3.13839 0.00178 -3.13923 -0.00025 3.13953 -3.14146 -0.00072 0.00015 -3.14150 3.14144 0.00000 0.00019 -3.14134 3.13950 -0.00224 0.00259 -3.13916 -2.40869 1.72513 -0.35542 -0.24140 -2.39076 1.81188 1.83703 -0.31232 -2.39287 1.97493 -2.27933 -0.17951 -0.17800 1.85093 -2.33244 -2.26000 -0.23107 1.86874 0.56328 2.69252 -1.48040 2.71389 -1.44006 0.67020 -1.43612 0.69311 2.80338 -2.72077 -0.67614 1.37873 1.40712 -2.83145 -0.77657 -0.68954 1.35509 -2.87322 1.13313 -1.03742 -3.12760 -3.09657 1.01607 -1.07411 -1.01251 3.10014 1.00995 2.64371 0.58510 -1.48968 0.52872 -1.52988 2.67852 -1.52103 2.70355 0.62877 -0.00130 -3.14138 3.14099 0.00091 -3.14018 0.00157 -0.00048 3.14127</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00006 0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00000 0.00001 -0.00005 0.00002 -0.00006 0.00000 0.00008 0.00004 0.00000 0.00001 -0.00008 0.00004 -0.00001 0.00003 -0.00004 -0.00006 -0.00006 0.00005 0.00009 -0.00007 -0.00005 0.00002 0.00001 0.00008 0.00001 -0.00002 0.00001 -0.00006 -0.00006 0.00007 0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00128 0.00136 0.00131 -0.00045 -0.00053 -0.00049 -0.00071 -0.00067 -0.00066 -0.00064 -0.00061 -0.00060 0.00006 -0.00005 0.00001 -0.00011 -0.00009 -0.00002 -0.00003 0.00003 0.00016 0.00009 -0.00022 -0.00010 -0.00014 -0.00001 -0.00004 0.00024 0.00001 -0.00011 0.00010 -0.00018 -0.00006 0.00007 -0.00008 0.00005 0.00078 0.00085 0.00085 0.00076 0.00083 0.00083 0.00078 0.00085 0.00086 -0.00087 -0.00092 -0.00093 -0.00084 -0.00089 -0.00090 -0.00090 -0.00095 -0.00096 -0.00039 -0.00041 -0.00045 -0.00049 -0.00051 -0.00055 -0.00041 -0.00043 -0.00046 -0.00006 -0.00013 -0.00003 0.00003 -0.00004 0.00006 -0.00004 -0.00011 -0.00001 0.00015 0.00019 0.00012 0.00008 0.00013 0.00005 0.00010 0.00015 0.00007 0.00059 0.00067 0.00061 0.00061 0.00069 0.00063 0.00054 0.00062 0.00056 0.00021 0.00011 0.00010 0.00000 -0.00007 -0.00019 0.00006 -0.00006</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00002 0.00000 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00008 -0.00015 0.00010 0.00000 -0.00008 0.00006 0.00006 0.00006 -0.00006 -0.00001 -0.00002 -0.00003 0.00005 -0.00010 -0.00003 -0.00012 0.00011 0.00007 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00010 0.00006 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00183 0.00201 0.00200 -0.00020 -0.00031 -0.00026 -0.00021 -0.00017 -0.00019 -0.00043 -0.00039 -0.00041 -0.00012 -0.00041 0.00006 -0.00023 0.00017 0.00033 -0.00001 0.00015 0.00025 0.00008 -0.00040 -0.00025 -0.00030 0.00004 -0.00007 0.00018 -0.00002 -0.00002 0.00007 -0.00018 -0.00002 -0.00002 -0.00002 -0.00002 0.00094 0.00088 0.00092 0.00092 0.00086 0.00090 0.00096 0.00090 0.00094 -0.00100 -0.00098 -0.00103 -0.00098 -0.00097 -0.00101 -0.00103 -0.00101 -0.00105 -0.00050 -0.00040 -0.00045 -0.00054 -0.00044 -0.00049 -0.00049 -0.00039 -0.00044 0.00007 -0.00009 -0.00002 0.00021 0.00005 0.00012 0.00019 0.00003 0.00010 0.00023 0.00028 0.00027 0.00022 0.00027 0.00026 0.00016 0.00021 0.00020 0.00061 0.00059 0.00061 0.00066 0.00064 0.00066 0.00056 0.00054 0.00056 0.00040 0.00027 0.00012 0.00000 -0.00016 -0.00016 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.77886 1.86995 2.78199 1.87164 2.79988 2.64799 2.65316 2.54380 2.65835 2.58818 2.58383 2.59963 2.58568 2.58560 1.92342 1.92350 2.96447 2.95044 2.08682 2.93046 2.93800 2.90337 2.09472 2.08607 2.08996 2.90970 2.09731 2.08871 2.08158 2.10320 2.08757 2.68965 2.05713 2.69522 2.06802 1.91104 1.89929 2.22063 2.21058 1.85184 1.80916 1.95034 2.06507 2.09183 2.07759 2.11376 1.95589 1.97881 1.83429 1.85024 1.92563 1.92022 1.80500 1.98377 1.92057 1.97680 1.87575 1.89791 1.84266 1.94326 1.89952 1.97462 1.91378 1.88879 1.98514 1.88153 1.94014 1.81921 1.91299 1.92038 1.85287 1.92279 1.95840 1.87842 1.96584 1.88416 1.97444 1.93584 1.81048 1.91327 1.93065 1.89582 2.24817 1.83649 2.19852 1.98457 2.12110 2.17751 1.94272 2.30392 2.03654 2.07590 2.07541 2.13187 2.24048 2.02613 2.01658 -1.38664 2.88863 0.78257 -1.14174 1.01639 3.04872 1.04266 -1.05110 3.13433 -2.11946 2.06997 -0.02779 -0.01556 3.12646 -3.14001 0.00201 -3.12723 0.01396 -0.00265 3.13854 0.00203 -3.13915 -0.00064 3.13928 3.14142 -0.00068 0.00008 -3.14132 3.14142 -0.00003 0.00026 -3.14152 3.13948 -0.00226 0.00257 -3.13917 -2.40775 1.72602 -0.35450 -0.24048 -2.38990 1.81277 1.83799 -0.31142 -2.39193 1.97393 -2.28031 -0.18054 -0.17898 1.84996 -2.33345 -2.26102 -0.23208 1.86769 0.56278 2.69212 -1.48086 2.71335 -1.44050 0.66971 -1.43661 0.69273 2.80293 -2.72069 -0.67623 1.37871 1.40732 -2.83140 -0.77645 -0.68935 1.35512 -2.87312 1.13336 -1.03713 -3.12733 -3.09635 1.01635 -1.07385 -1.01235 3.10035 1.01015 2.64432 0.58570 -1.48907 0.52938 -1.52924 2.67918 -1.52047 2.70409 0.62933 -0.00090 -3.14110 3.14111 0.00090 -3.14034 0.00141 -0.00049 3.14126</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">0.000024 0.000006 0.003389 0.000823</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">-5.556660e-08</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 28 13 30 8 14 15 15 16 14 18 17 18 17 32 33 10 12 19 10 11 13 20 21 22 12 23 24 25 26 27 16 29 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4705 0.9895 1.4721 0.9904 1.4816 1.4012 1.404 1.3461 1.4068 1.3696 1.3673 1.3757 1.3683 1.3682 1.0178 1.0179 1.5687 1.5613 1.1043 1.5507 1.5547 1.5364 1.1085 1.1039 1.106 1.5398 1.1098 1.1053 1.1015 1.113 1.1047 1.4233 1.0886 1.4263 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 13 8 8 14 15 14 17 17 17 32 3 3 3 10 10 12 10 10 10 11 11 13 8 8 8 9 9 21 1 1 1 9 9 12 8 8 8 11 11 24 2 2 2 9 9 26 3 3 5 3 3 4 4 4 14 6 6 7 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">28 30 14 15 15 16 18 18 32 33 33 10 12 19 12 19 19 11 13 20 13 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 5 16 16 4 29 29 14 17 17 7 16 16 6 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">109.4983 108.8203 127.2315 126.6567 106.1039 103.6586 111.7461 118.3195 119.8522 119.0365 121.1108 112.0635 113.3775 105.0992 106.013 110.3286 110.0183 103.4146 113.6705 110.0346 113.2623 107.4771 108.7385 105.5734 111.3371 108.8379 113.1384 109.6527 108.2211 113.7371 107.809 111.1632 104.2396 109.6001 110.0257 106.1625 110.1666 112.2083 107.6248 112.632 107.9565 113.1279 110.9142 103.7328 109.6276 110.6147 108.621 128.8101 105.2236 125.9663 113.7053 121.5285 124.7662 111.3084 132.006 116.6856 118.9401 118.9125 122.1474 128.37 116.0896 115.5404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 32 32 33 33 3 3 3 12 12 12 19 19 19 3 3 3 10 10 10 19 19 19 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 11 11 11 20 20 20 1 1 1 9 9 9 23 23 23 3 3 5 5 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">9 12 23 9 26 27 10 12 19 10 12 19 5 16 5 16 4 29 4 29 3 29 14 17 3 16 6 31 7 16 5 31 6 16 6 16 9 21 22 9 21 22 9 21 22 11 24 25 11 24 25 11 24 25 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 2 26 27 2 26 27 2 26 27 8 24 25 8 24 25 8 24 25 4 17 4 17 6 7 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-79.5536 165.3909 44.7236 -65.4057 58.2529 174.6938 59.7519 -60.2137 179.5943 -121.4116 118.6228 -1.5691 -0.8842 179.1568 -179.9127 0.1283 -179.187 0.7807 -0.1511 179.8166 0.1018 -179.8648 -0.0141 179.8816 180.0076 -0.0413 0.0089 -179.9948 179.9913 -0.0001 0.0107 -179.9856 179.8803 -0.1286 0.1485 -179.8604 -138.008 98.8429 -20.3638 -13.8314 -136.9804 103.8128 105.2543 -17.8947 -137.1015 113.1551 -130.596 -10.2854 -10.1986 106.0503 -133.6391 -129.4884 -13.2395 107.0711 32.2738 154.27 -84.8209 155.4944 -82.5095 38.3997 -82.2837 39.7125 160.6217 -155.8884 -38.7401 78.9955 80.6218 -162.2299 -44.4942 -39.5075 77.6408 -164.6236 64.9233 -59.4395 -179.1982 -177.4206 58.2166 -61.542 -58.0124 177.6248 57.8661 151.4732 33.5239 -85.3523 30.2935 -87.6558 153.468 -87.1487 154.902 36.0258 -0.0743 -179.9875 179.9652 0.0519 -179.9189 0.09 -0.0276</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.664779"
                                 y3="-0.07405"
                                 z3="-2.063677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.66686"
                                 y3="1.507359"
                                 z3="2.0815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.308088"
                                 y3="-1.335719"
                                 z3="0.029514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.566529"
                                 y3="-1.711684"
                                 z3="0.296473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.384358"
                                 y3="1.177908"
                                 z3="-0.149915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.666271"
                                 y3="2.056775"
                                 z3="0.020338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.561004"
                                 y3="0.678152"
                                 z3="0.332198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.135414"
                                 y3="-1.650366"
                                 z3="-0.125615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.920716"
                                 y3="0.052664"
                                 z3="0.270225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.978443"
                                 y3="-0.947842"
                                 z3="0.967138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.506177"
                                 y3="0.08135"
                                 z3="-1.223122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.660737"
                                 y3="-1.170823"
                                 z3="-1.491466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.867829"
                                 y3="1.454382"
                                 z3="0.890821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.923179"
                                 y3="-0.080258"
                                 z3="-0.000685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.364496"
                                 y3="-2.290923"
                                 z3="0.210434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.333066"
                                 y3="-0.33448"
                                 z3="0.168783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.206515"
                                 y3="0.795726"
                                 z3="0.174931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.308873"
                                 y3="2.174046"
                                 z3="-0.130559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.235625"
                                 y3="-2.76255"
                                 z3="-0.038507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9731"
                                 y3="-0.322046"
                                 z3="0.339666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.557082"
                                 y3="-1.693622"
                                 z3="1.539167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.329075"
                                 y3="-0.438409"
                                 z3="1.704567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.980164"
                                 y3="1.016215"
                                 z3="-1.508994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.296991"
                                 y3="-1.94593"
                                 z3="-1.968035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.8520"
                                 y3="-0.962778"
                                 z3="-2.214127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.835134"
                                 y3="1.777537"
                                 z3="1.120233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.352246"
                                 y3="2.212889"
                                 z3="0.247084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.251928"
                                 y3="0.701392"
                                 z3="-1.995949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.165342"
                                 y3="-3.351985"
                                 z3="0.266836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.294962"
                                 y3="0.923537"
                                 z3="2.769656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.931773"
                                 y3="3.204973"
                                 z3="-0.249452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.98437"
                                 y3="-0.231262"
                                 z3="0.436748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1542"
                                 y3="1.493025"
                                 z3="0.324391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.14999999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.436592 0.000000 4.664432 5.300373 0.000000 6.861585 7.239040 2.305032 0.000000 4.650311 4.636822 2.521177 3.648407 0.000000 6.997552 6.682724 4.131601 3.779879 2.451228 0.000000 8.600554 8.452537 4.715357 3.112960 4.233977 2.363868 0.000000 3.555073 4.609859 1.485519 3.726433 3.210830 5.311968 6.170962 0.000000 2.452914 2.439997 3.522886 5.763980 3.516562 5.940819 7.508076 2.498860 0.000000 3.576742 3.181284 2.501562 4.657254 3.368894 5.612265 6.768410 1.548660 1.540967 0.000000 1.439806 3.781694 3.390762 5.590750 3.272523 5.674744 7.260870 2.466243 1.550081 2.476889 0.000000 2.355105 4.895230 2.493360 4.621584 3.390975 5.605884 6.741997 1.539959 2.487574 2.489054 1.534508 0.000000 3.420569 1.434912 4.314274 6.317394 3.425827 5.634437 7.490137 3.697819 1.533868 2.562716 2.546520 3.744872 0.000000 5.030441 5.284362 1.398367 2.334621 1.376800 2.757847 3.730920 2.592036 3.855722 3.179433 3.644304 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13230 0.85949 0.94279 0.90192 1.05522 1.15883 1.24889 0.28600 0.38088 0.47046 1.13229 0.85953 0.94310 0.89042 1.20096 1.24752 1.01481 0.44533 0.45796 0.23440 1.15927 0.83090 0.82988 0.73507 0.98219 0.96665 1.11383 0.10985 0.05627 0.41466 1.15978 0.83031 0.88452 0.76583 1.09093 0.94247 0.88159 0.18905 0.03807 0.29749 1.15969 0.83033 0.87838 0.75310 1.13782 0.90653 0.89911 0.26348 -0.09037 0.31793 1.15972 0.83040 0.88369 0.73151 0.99683 1.04450 0.89415 0.03733 0.17579 0.31092 1.15904 0.83135 0.82176 0.73023 0.96374 1.01189 1.18900 0.18594 0.19307 0.51952 1.17440 0.81406 0.73642 0.58651 0.74594 0.93808 0.89545 0.00210 0.15267 0.04440 1.17433 0.81406 0.72983 0.54254 0.90598 0.86617 0.85941 0.17047 -0.03674 0.04302 1.17428 0.81416 0.72417 0.65155 0.89146 0.89663 0.88449 0.14508 0.17008 0.17624 1.17446 0.81404 0.74781 0.55933 0.77273 0.93954 0.83343 -0.00797 0.22389 0.08875 1.17427 0.81413 0.72747 0.63637 0.92820 0.88122 0.87030 0.21820 0.12848 0.11112 1.17440 0.81415 0.74712 0.63750 0.90598 0.91440 0.77381 0.21688 0.12799 0.12800 1.17428 0.81411 0.76347 0.28198 0.89995 0.85156 0.83443 0.08098 -0.06387 0.21088 1.17444 0.81419 0.78061 0.43054 0.80993 0.92890 0.82060 0.11702 0.13167 0.22109 1.17421 0.81401 0.75093 0.39446 0.90406 0.85919 0.87249 0.08228 0.01131 0.24883 1.17442 0.81409 0.77775 0.25008 0.86324 0.90860 0.77261 -0.00558 0.10334 0.17512 1.17446 0.81423 0.78115 0.47717 0.85247 0.94392 0.75769 0.20306 0.15100 0.21355 0.51275 0.26217 0.50621 0.23005 0.51640 0.24473 0.51205 0.25150 0.51508 0.22829 0.50591 0.23801 0.51160 0.24575 0.51341 0.24674 0.51856 0.27662 0.49695 0.16771 0.51464 0.21406 0.49794 0.16448 0.51136 0.24974 0.49194 0.16592 0.49149 0.17579</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4764 -2.3958 0.7111</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.2190 -104.9612 -109.3157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8413 -1.6646 -6.2668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6129 0.8707 -3.4837 -4.8413 -1.6646 -6.2668</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-184.8517 -39.7260 14.2340 4.2850 6.8052 -9.2503 -18.1908 -4.8494 -16.1759 -33.8286</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3639.8919 -1214.4152 -675.3006 -115.6381 -127.3761 15.7494 -108.1082 133.2976 -96.3125 -1014.3650 -907.2668 -356.7353 -151.8267 -29.2668 -0.5580</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.568815"
                                 y3="0.227597"
                                 z3="-2.2002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.212408"
                                 y3="0.963143"
                                 z3="2.261838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.407402"
                                 y3="-1.268552"
                                 z3="0.068407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.632424"
                                 y3="-1.79543"
                                 z3="0.34157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.624254"
                                 y3="1.202157"
                                 z3="-0.237433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.971661"
                                 y3="1.9370"
                                 z3="-0.11877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.768984"
                                 y3="0.445479"
                                 z3="0.243433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.055551"
                                 y3="-1.46615"
                                 z3="-0.057996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.071988"
                                 y3="-0.052257"
                                 z3="0.268582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.855236"
                                 y3="-0.653018"
                                 z3="1.019124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.524656"
                                 y3="0.195957"
                                 z3="-1.165281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.623408"
                                 y3="-1.021317"
                                 z3="-1.442653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.640387"
                                 y3="1.213381"
                                 z3="0.928648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.111057"
                                 y3="-0.060513"
                                 z3="-0.026386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.372124"
                                 y3="-2.265128"
                                 z3="0.286075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.479766"
                                 y3="-0.410707"
                                 z3="0.146156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.425456"
                                 y3="0.655572"
                                 z3="0.092148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.625691"
                                 y3="2.132595"
                                 z3="-0.268181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.212836"
                                 y3="-2.549857"
                                 z3="0.084604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.880274"
                                 y3="-0.806769"
                                 z3="0.190395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.143829"
                                 y3="-1.29171"
                                 z3="1.872002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.213152"
                                 y3="0.163009"
                                 z3="1.399883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.920389"
                                 y3="1.126806"
                                 z3="-1.177166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.259723"
                                 y3="-1.818934"
                                 z3="-1.867596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.824943"
                                 y3="-0.800879"
                                 z3="-2.16875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8515"
                                 y3="1.997066"
                                 z3="0.975518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.493407"
                                 y3="1.605922"
                                 z3="0.346748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.01391"
                                 y3="1.111353"
                                 z3="-2.193405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.094476"
                                 y3="-3.31204"
                                 z3="0.395196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.485176"
                                 y3="0.686826"
                                 z3="2.874819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.314957"
                                 y3="3.168825"
                                 z3="-0.433327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.120086"
                                 y3="-0.497235"
                                 z3="0.398319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.402049"
                                 y3="1.241011"
                                 z3="0.194277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.14999999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.567824 0.000000 4.816154 5.579807 0.000000 7.000614 7.625541 2.302811 0.000000 4.731178 5.449475 2.498993 3.654247 0.000000 7.073347 7.630631 4.109261 3.775980 2.462600 0.000000 8.691243 9.219942 4.689556 3.097772 4.240588 2.363514 0.000000 3.711376 4.609646 1.481639 3.724143 3.158133 5.272908 6.137622 0.000000 2.533780 2.510909 3.691287 5.965257 3.935963 6.374392 7.856795 2.484304 0.000000 3.751784 3.116500 2.530272 4.680093 3.341927 5.594812 6.759340 1.568715 1.550714 0.000000 1.470485 3.896438 3.501962 5.729894 3.433507 5.859686 7.432626 2.479304 1.554718 2.437315 0.000000 2.432750 4.936017 2.543347 4.679188 3.383545 5.623074 6.771784 1.561286 2.442497 2.499947 1.539786 0.000000 3.281246 1.472149 4.825412 6.981816 4.421202 6.733490 8.472114 3.851588 1.536425 2.584259 2.581578 3.832121 0.000000 5.168140 5.884141 1.401240 2.336639 1.369619 2.731381 3.702602 2.582829 4.193440 3.200475 3.818542 3.225872 5.011099 0.000000 6.066970 6.746286 1.404006 1.346125 3.585449 4.514455 4.346018 2.578829 4.964599 3.681320 4.832005 3.675429 6.134997 2.241900 0.000000 6.519060 7.151836 2.244245 1.406751 2.488252 2.413270 2.446025 3.695146 5.564661 4.428659 5.208852 4.442206 6.380143 1.423296 2.164562 0.000000 7.372778 7.946013 3.579311 2.588150 2.872998 1.375672 1.368245 4.960210 6.538267 5.518822 6.098869 5.537021 7.137018 2.425546 3.575510 1.426253 0.000000 5.860427 6.469313 3.628405 4.100571 1.367310 1.368289 3.603942 4.492683 5.208635 4.640436 4.666984 4.677947 5.478041 2.265621 4.439760 2.714683 2.355968 0.000000 4.299444 5.106755 2.065714 3.926985 4.190014 6.138669 6.691744 1.104307 3.119023 2.209978 3.289769 2.199436 4.557124 3.407290 2.608386 4.267910 5.638137 5.486989 0.000000 2.623330 2.744773 4.314197 6.589047 4.950716 7.387345 8.739600 2.911278 1.108480 2.193448 2.163566 2.793980 2.164156 5.051463 5.451941 6.372514 7.451295 6.258259 3.188225 0.000000 4.574025 3.084697 3.124463 5.040689 4.281515 6.368357 7.311432 2.222537 2.229053 1.103909 3.403420 3.366139 3.066771 3.964089 3.978019 5.013216 6.162526 5.524086 2.375810 2.465403 0.000000 4.302780 3.221602 2.539368 4.443417 2.671459 4.792286 6.099436 2.191896 2.186653 1.105960 2.881179 3.106598 2.686413 2.736083 3.717535 3.941906 4.844530 3.836761 3.014896 3.084943 1.790324 0.000000 2.138337 4.136047 3.564801 5.619086 2.713665 5.070381 6.872410 2.953626 2.192386 2.827668 1.109847 2.184746 2.720356 3.453069 4.948428 4.845254 5.514642 3.796386 3.951019 3.074099 3.898277 2.840822 0.000000 2.452069 5.348379 3.341344 5.367873 4.483497 6.673291 7.680282 2.202075 2.888630 3.139446 2.150168 1.105290 4.349730 4.224246 4.245904 5.338638 6.502695 5.767942 2.332660 2.808201 3.778358 3.962300 3.044541 0.000000 2.930458 5.849513 2.596587 4.386824 3.137246 5.110050 6.218043 2.225095 3.398564 3.353492 2.211257 1.101524 4.645195 2.980933 3.605176 4.053656 5.029792 4.268846 2.878713 3.860136 4.278790 3.716844 2.428829 1.784859 0.000000 3.705502 2.139085 4.701867 6.697637 3.766164 5.925393 7.811220 4.035771 2.179013 2.831499 2.816708 4.057881 1.112969 4.575948 6.039920 5.908266 6.479208 4.648699 4.914617 3.088087 3.481455 2.495604 2.501673 4.795347 4.671387 0.000000 3.039999 2.039533 5.688410 7.895992 5.166696 7.486893 9.335374 4.628207 2.185428 3.537633 2.854858 4.282667 1.104690 5.858861 7.028028 7.261692 7.979749 6.172430 5.301072 2.494285 4.030284 3.735126 3.028579 4.649979 5.057475 1.801167 0.000000 0.989535 4.462125 5.507063 7.684350 5.034544 7.333758 9.138972 4.467144 2.881421 4.253613 2.028021 3.290351 3.145972 5.686346 6.823329 7.068100 7.795875 6.046034 5.141965 3.062605 5.079315 4.653528 2.327190 3.430730 3.718434 3.489664 2.631899 0.000000 6.404014 7.065731 2.180528 2.160617 4.582500 5.598250 5.257756 2.869723 5.291658 4.020010 5.276291 4.001499 6.571372 3.278785 1.088586 3.224715 4.611644 5.510563 2.449709 5.573730 4.092591 4.290746 5.591519 4.312799 4.069879 6.640339 7.444000 7.236219 0.000000 5.096440 0.990435 5.181855 7.071349 5.180646 7.226013 8.666811 4.374905 2.740335 2.809892 4.181622 5.002450 2.022111 5.486426 6.245719 6.650618 7.449905 6.171682 4.839933 3.097267 2.592192 2.758971 4.365859 5.501915 5.893021 2.392826 2.872700 5.113382 6.566024 0.000000 5.968575 6.533047 4.556940 5.194228 2.093615 2.088302 4.450272 5.219499 5.487561 5.173607 4.910838 5.216322 5.498560 3.261257 5.481665 3.808625 3.323668 1.094350 6.273859 6.571514 6.097057 4.334388 3.897512 6.301841 4.832124 4.551618 6.065334 5.977281 6.537329 6.336042 0.000000 9.098059 9.628128 4.786769 2.806598 4.848157 3.287645 1.017827 6.267816 8.205176 7.004625 7.833737 7.009889 8.941663 4.055048 4.145511 2.653745 2.072311 4.423914 6.664651 9.008081 7.454353 6.445847 7.395130 7.832166 6.482701 8.372627 9.840995 9.629874 4.912095 9.032474 5.348891 0.000000 9.340071 9.838180 5.591086 4.112480 4.797417 2.547388 1.017869 7.006637 8.572477 7.545588 8.110067 7.560073 9.072249 4.489462 5.342446 3.357116 2.063998 3.907642 7.624920 9.505521 8.134476 6.810026 7.450637 8.503960 6.966250 8.324844 9.903356 9.714840 6.271031 9.299204 4.562310 1.772748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7788515 0.2343641 0.2206243</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= 204 204 204 205 205 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8646 LenP2D= 28563.</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= 210 RedAO= T EigKep= 1.09D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33.</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">-851.001537394181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.019631476859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018094082678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.236948506267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217317029408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.234686488204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002262018063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.280889632312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046203144107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284115848634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003226216322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284461300402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345451768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284507405634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046105232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284511865817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004460183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402192878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000109672939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402377698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402552569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402762646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402768564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402769057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402769073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.284402769126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-851.284402769</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">8.476563116294e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.698046279568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643553630423e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.80850708e-01 -9.42568092e-01 2.79781934e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014223953 -0.010146963 -0.020293676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020315865 0.009655107 0.017331849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012470390 -0.013815584 0.003099001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010598724 -0.002594332 0.001190793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009278745 -0.009577429 -0.000466327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191027 -0.001403505 0.000217129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535852 -0.002916911 -0.000593938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009857274 -0.009733684 0.000317872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223309 0.006761943 -0.003415420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005034388 -0.003065665 0.012078969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492506 -0.002001478 -0.001774198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904434 -0.000604794 -0.007107860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937601 0.003131995 -0.005614702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014962856 0.008506533 0.001166844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012937957 0.022806908 -0.002807984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013929861 -0.002854426 -0.001402164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499564 0.004284859 -0.000425008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060633 0.001516736 0.000480507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005226330 0.009213047 -0.000498183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654183 0.004668049 -0.003119598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000418383 -0.001768225 0.000164238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002269766 -0.000747937 -0.002108980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003489944 -0.002379472 0.006611736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750951 0.004197177 0.004255578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543095 -0.001364187 0.002789740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003127424 -0.001846442 -0.007148810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367172 -0.001886458 -0.003906221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007562297 0.011099252 0.001092837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158466 -0.004769729 0.000198493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724536 -0.006811204 0.008567704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001633982 -0.006200026 0.000697173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277421 -0.009075525 0.000933373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001657125 0.009722370 -0.000510768</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022806908</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007108839</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">-851.295650121800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664092083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013970284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664091493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664194602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664214441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664218239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664218364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664218390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664218400</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">-851.295664218</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">8.474478758688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.656797350832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622905560395e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.474478758689D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6664.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T18:13:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.436767 -0.426313 -0.198565 -0.080041 -0.056015 -0.064838 -0.605543 -0.090022 -0.069053 -0.528144 -0.146011 -0.489755 -0.440231 0.152246 -0.228976 -0.111752 0.166330 -0.368712 0.225078 0.263742 0.238877 0.236451 0.256631 0.256081 0.242646 0.239853 0.204819 0.335338 0.271302 0.337579 0.238901 0.342139 0.332723</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="cc:occupation"
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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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13236 0.85944 0.94573 0.91628 1.13442 1.11568 1.18590 0.37104 0.33474 0.44470 1.13237 0.85947 0.94852 0.90608 1.12622 1.32243 0.98226 0.39336 0.52194 0.24452 1.15924 0.83093 0.83074 0.72214 0.98589 0.97805 1.11414 0.10122 0.05675 0.41022 1.15983 0.83026 0.88745 0.77878 1.06522 0.94850 0.88745 0.16472 0.06662 0.29851 1.15974 0.83029 0.88219 0.75710 1.12178 0.91223 0.89915 0.25375 -0.06826 0.30988 1.15972 0.83040 0.88384 0.72799 1.01111 1.03226 0.89586 0.06181 0.15232 0.30721 1.15906 0.83135 0.82098 0.73890 0.96182 1.00857 1.18540 0.18716 0.20151 0.51509 1.17439 0.81408 0.73415 0.58821 0.73966 0.94676 0.89200 -0.02373 0.11102 0.05999 1.17433 0.81409 0.72739 0.53397 0.89016 0.88066 0.85623 0.09648 0.04867 0.03112 1.17428 0.81419 0.72125 0.66536 0.87782 0.90199 0.88541 0.12282 0.18644 0.18146 1.17446 0.81406 0.74134 0.56524 0.79998 0.94172 0.79542 0.04540 0.20687 0.07457 1.17428 0.81415 0.72683 0.63730 0.91903 0.88559 0.86764 0.20502 0.14152 0.10958 1.17442 0.81418 0.74109 0.64030 0.93338 0.90640 0.74122 0.21286 0.13465 0.10304 1.17427 0.81406 0.76555 0.27329 0.89967 0.85667 0.84004 0.07898 -0.05784 0.20964 1.17441 0.81419 0.77962 0.42677 0.82984 0.92145 0.81891 0.11829 0.13250 0.21733 1.17420 0.81398 0.75107 0.38828 0.91278 0.85986 0.87194 0.06900 0.02633 0.24747 1.17441 0.81407 0.77840 0.24551 0.86903 0.90629 0.77309 0.00659 0.08933 0.17373 1.17446 0.81423 0.78187 0.47194 0.84809 0.94825 0.75919 0.20934 0.15400 0.21382 0.51942 0.26982 0.51173 0.23463 0.51528 0.25450 0.51050 0.24273 0.51253 0.24045 0.50971 0.23803 0.51205 0.25082 0.51279 0.28996 0.51724 0.27112 0.49041 0.17232 0.51246 0.21945 0.49116 0.16708 0.51588 0.24181 0.48657 0.16823 0.48668 0.17994</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.440281 -0.437175 -0.189318 -0.087321 -0.057843 -0.062507 -0.609846 -0.036527 -0.053104 -0.531035 -0.159057 -0.480931 -0.401538 0.145666 -0.233304 -0.114915 0.169545 -0.375194 0.210760 0.253633 0.230221 0.246770 0.247016 0.252263 0.237129 0.197246 0.211645 0.337264 0.268088 0.341753 0.242311 0.345201 0.333387</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">-6.90239437e-01 -5.36480825e-01 2.56079487e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7544 -1.3636 0.6509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3154</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.7661 -102.3707 -111.1827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2397 -4.3763 -4.6168</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3263 5.0691 -3.7428 -0.2397 -4.3763 -4.6168</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-223.7962 -20.2073 15.1051 24.1485 14.3404 -31.2810 -25.1116 0.7157 -10.6189 -28.1601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4424.6595 -1060.3682 -728.1860 -65.5271 -323.9145 -8.0888 -42.6289 38.6322 -38.4879 -1047.5847 -1088.0731 -317.2676 -120.0989 -40.8931 -4.7834</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">-851.2956642</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.82E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.298E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9860681,3.7687739,-2.7827058,-0.1782376,-3.2536636,-3.432441</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6902394 -0.5364808 0.2560795</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.56881487"
                        y3="0.22759743"
                        z3="-2.20019951">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009128 0.000006104 -0.000022252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007794 0.000005911 0.000015891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016761 -0.000040111 0.000000803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005099 0.000003664 0.000042580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007974 -0.000007250 -0.000007150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004305 -0.000006894 -0.000007954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010384 0.000001224 -0.000001554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031235 0.000004637 0.000010629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002747 -0.000001488 0.000006916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019044 -0.000001817 0.000006203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022034 0.000002714 0.000014226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026936 0.000008789 0.000005539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002426 -0.000012177 -0.000013438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004172 0.000038231 0.000027520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007404 0.000031028 -0.000018648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000754 -0.000018731 -0.000035622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001172 0.000005022 -0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002653 -0.000003001 0.000029191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003345 0.000004490 0.000006098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000443 0.000003254 -0.000012792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003646 0.000010209 0.000005445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006720 0.000002457 -0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000815 0.000000158 -0.000010560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000856 -0.000007082 -0.000004884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002548 -0.000007250 0.000000824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003484 -0.000003789 -0.000004140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000557 -0.000003332 -0.000005415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000767 -0.000014860 0.000002397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009900 -0.000001443 0.000008376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011397 0.000002707 -0.000007347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001100 -0.000004934 -0.000021746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005412 0.000000828 0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003417 0.000002733 -0.000000496</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.21240755"
                        y3="0.96314331"
                        z3="2.26183813"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.40740215"
                        y3="-1.26855216"
                        z3="0.06840674"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.63242383"
                        y3="-1.79542991"
                        z3="0.34156971"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.62425352"
                        y3="1.20215737"
                        z3="-0.2374331"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.97166116"
                        y3="1.93699988"
                        z3="-0.11876984"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.76898437"
                        y3="0.44547892"
                        z3="0.2434333"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05555129"
                        y3="-1.46615002"
                        z3="-0.05799612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.07198811"
                        y3="-0.05225654"
                        z3="0.26858238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85523554"
                        y3="-0.65301765"
                        z3="1.01912394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52465571"
                        y3="0.19595699"
                        z3="-1.16528093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.62340752"
                        y3="-1.02131693"
                        z3="-1.4426533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.64038656"
                        y3="1.21338113"
                        z3="0.92864761"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.11105689"
                        y3="-0.06051346"
                        z3="-0.02638581"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37212425"
                        y3="-2.26512849"
                        z3="0.28607482"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.47976587"
                        y3="-0.41070692"
                        z3="0.14615596"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42545647"
                        y3="0.65557207"
                        z3="0.09214782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.62569143"
                        y3="2.13259479"
                        z3="-0.26818085"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.21283564"
                        y3="-2.54985707"
                        z3="0.08460408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88027415"
                        y3="-0.80676887"
                        z3="0.19039487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.14382868"
                        y3="-1.29170966"
                        z3="1.87200177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21315163"
                        y3="0.16300858"
                        z3="1.39988283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.92038872"
                        y3="1.12680623"
                        z3="-1.17716565"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.25972259"
                        y3="-1.81893436"
                        z3="-1.86759572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.82494314"
                        y3="-0.80087948"
                        z3="-2.16874998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.85150013"
                        y3="1.99706594"
                        z3="0.97551827"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.49340714"
                        y3="1.6059219"
                        z3="0.34674836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.01391004"
                        y3="1.11135301"
                        z3="-2.19340491"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.09447556"
                        y3="-3.31204008"
                        z3="0.39519648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.48517641"
                        y3="0.68682644"
                        z3="2.87481907"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31495718"
                        y3="3.16882454"
                        z3="-0.43332666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.12008584"
                        y3="-0.4972349"
                        z3="0.39831886"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40204886"
                        y3="1.24101097"
                        z3="0.19427738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.14999999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N5O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.56882"
                        y3="0.2276"
                        z3="-2.2002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.21241"
                        y3="0.96314"
                        z3="2.26184"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4074"
                        y3="-1.26855"
                        z3="0.06841"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.63242"
                        y3="-1.79543"
                        z3="0.34157"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.62425"
                        y3="1.20216"
                        z3="-0.23743"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.97166"
                        y3="1.9370"
                        z3="-0.11877"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.76898"
                        y3="0.44548"
                        z3="0.24343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05555"
                        y3="-1.46615"
                        z3="-0.0580"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.07199"
                        y3="-0.05226"
                        z3="0.26858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85524"
                        y3="-0.65302"
                        z3="1.01912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52466"
                        y3="0.19596"
                        z3="-1.16528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.62341"
                        y3="-1.02132"
                        z3="-1.44265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.64039"
                        y3="1.21338"
                        z3="0.92865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.11106"
                        y3="-0.06051"
                        z3="-0.02639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37212"
                        y3="-2.26513"
                        z3="0.28608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.47977"
                        y3="-0.41071"
                        z3="0.14616"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42546"
                        y3="0.65557"
                        z3="0.09215"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.62569"
                        y3="2.1326"
                        z3="-0.26818"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.21284"
                        y3="-2.54986"
                        z3="0.0846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88027"
                        y3="-0.80677"
                        z3="0.1904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.14383"
                        y3="-1.29171"
                        z3="1.8720"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21315"
                        y3="0.16301"
                        z3="1.39988"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.92039"
                        y3="1.12681"
                        z3="-1.17717"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.25972"
                        y3="-1.81893"
                        z3="-1.8676"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.82494"
                        y3="-0.80088"
                        z3="-2.16875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8515"
                        y3="1.99707"
                        z3="0.97552"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.49341"
                        y3="1.60592"
                        z3="0.34675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.01391"
                        y3="1.11135"
                        z3="-2.19341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.09448"
                        y3="-3.31204"
                        z3="0.3952"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.48518"
                        y3="0.68683"
                        z3="2.87482"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31496"
                        y3="3.16883"
                        z3="-0.43333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.12009"
                        y3="-0.49724"
                        z3="0.39832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40205"
                        y3="1.24101"
                        z3="0.19428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.14999999999986</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/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/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-8707.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=000189165-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">000189165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000428 0.000076 0.106121 0.030086</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">-1.179105e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1335.1482464817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.568815"
                                 y3="0.227597"
                                 z3="-2.2002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.212408"
                                 y3="0.963143"
                                 z3="2.261838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.407402"
                                 y3="-1.268552"
                                 z3="0.068407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.632424"
                                 y3="-1.79543"
                                 z3="0.34157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.624254"
                                 y3="1.202157"
                                 z3="-0.237433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.971661"
                                 y3="1.9370"
                                 z3="-0.11877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.768984"
                                 y3="0.445479"
                                 z3="0.243433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.055551"
                                 y3="-1.46615"
                                 z3="-0.057996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.071988"
                                 y3="-0.052257"
                                 z3="0.268582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.855236"
                                 y3="-0.653018"
                                 z3="1.019124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.524656"
                                 y3="0.195957"
                                 z3="-1.165281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.623408"
                                 y3="-1.021317"
                                 z3="-1.442653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.640387"
                                 y3="1.213381"
                                 z3="0.928648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.111057"
                                 y3="-0.060513"
                                 z3="-0.026386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.372124"
                                 y3="-2.265128"
                                 z3="0.286075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.479766"
                                 y3="-0.410707"
                                 z3="0.146156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.425456"
                                 y3="0.655572"
                                 z3="0.092148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.625691"
                                 y3="2.132595"
                                 z3="-0.268181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.212836"
                                 y3="-2.549857"
                                 z3="0.084604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.880274"
                                 y3="-0.806769"
                                 z3="0.190395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.143829"
                                 y3="-1.29171"
                                 z3="1.872002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.213152"
                                 y3="0.163009"
                                 z3="1.399883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.920389"
                                 y3="1.126806"
                                 z3="-1.177166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.259723"
                                 y3="-1.818934"
                                 z3="-1.867596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.824943"
                                 y3="-0.800879"
                                 z3="-2.16875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8515"
                                 y3="1.997066"
                                 z3="0.975518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.493407"
                                 y3="1.605922"
                                 z3="0.346748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.01391"
                                 y3="1.111353"
                                 z3="-2.193405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.094476"
                                 y3="-3.31204"
                                 z3="0.395196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.485176"
                                 y3="0.686826"
                                 z3="2.874819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.314957"
                                 y3="3.168825"
                                 z3="-0.433327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.120086"
                                 y3="-0.497235"
                                 z3="0.398319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.402049"
                                 y3="1.241011"
                                 z3="0.194277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.14999999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.567825 0.000000 4.816154 5.579807 0.000000 7.000614 7.625541 2.302812 0.000000 4.731178 5.449475 2.498993 3.654247 0.000000 7.073347 7.630632 4.109261 3.775980 2.462599 0.000000 8.691243 9.219942 4.689556 3.097772 4.240587 2.363513 0.000000 3.711376 4.609646 1.481639 3.724143 3.158133 5.272908 6.137621 0.000000 2.533780 2.510909 3.691287 5.965257 3.935964 6.374392 7.856794 2.484304 0.000000 3.751784 3.116500 2.530272 4.680094 3.341928 5.594813 6.759340 1.568715 1.550714 0.000000 1.470485 3.896438 3.501962 5.729895 3.433508 5.859686 7.432625 2.479304 1.554717 2.437316 0.000000 2.432750 4.936016 2.543348 4.679189 3.383545 5.623074 6.771784 1.561286 2.442496 2.499947 1.539785 0.000000 3.281247 1.472149 4.825412 6.981817 4.421203 6.733490 8.472114 3.851588 1.536426 2.584259 2.581578 3.832121 0.000000 5.168141 5.884141 1.401240 2.336640 1.369618 2.731381 3.702602 2.582829 4.193440 3.200476 3.818543 3.225873 5.011099 0.000000 6.066970 6.746286 1.404006 1.346125 3.585448 4.514454 4.346017 2.578829 4.964598 3.681319 4.832005 3.675429 6.134997 2.241900 0.000000 6.519061 7.151837 2.244245 1.406751 2.488252 2.413271 2.446025 3.695146 5.564661 4.428660 5.208853 4.442206 6.380143 1.423296 2.164561 0.000000 7.372778 7.946013 3.579311 2.588150 2.872997 1.375672 1.368245 4.960209 6.538267 5.518822 6.098869 5.537021 7.137018 2.425545 3.575510 1.426253 0.000000 5.860427 6.469313 3.628405 4.100572 1.367310 1.368290 3.603942 4.492683 5.208635 4.640436 4.666984 4.677947 5.478041 2.265620 4.439759 2.714683 2.355969 0.000000 4.299444 5.106755 2.065714 3.926986 4.190014 6.138669 6.691744 1.104307 3.119022 2.209978 3.289769 2.199436 4.557123 3.407291 2.608386 4.267911 5.638137 5.486989 0.000000 2.623331 2.744773 4.314196 6.589047 4.950716 7.387345 8.739600 2.911278 1.108480 2.193447 2.163566 2.793979 2.164156 5.051463 5.451940 6.372514 7.451294 6.258259 3.188224 0.000000 4.574025 3.084697 3.124463 5.040689 4.281515 6.368358 7.311433 2.222537 2.229053 1.103909 3.403420 3.366138 3.066771 3.964090 3.978019 5.013217 6.162526 5.524086 2.375810 2.465403 0.000000 4.302780 3.221602 2.539368 4.443418 2.671459 4.792287 6.099436 2.191896 2.186653 1.105961 2.881179 3.106598 2.686413 2.736083 3.717535 3.941906 4.844530 3.836761 3.014896 3.084943 1.790325 0.000000 2.138337 4.136047 3.564801 5.619086 2.713666 5.070382 6.872410 2.953626 2.192386 2.827668 1.109847 2.184746 2.720357 3.453069 4.948427 4.845255 5.514642 3.796386 3.951018 3.074099 3.898278 2.840822 0.000000 2.452068 5.348379 3.341345 5.367874 4.483497 6.673291 7.680282 2.202076 2.888629 3.139446 2.150168 1.105290 4.349730 4.224246 4.245904 5.338638 6.502695 5.767942 2.332661 2.808201 3.778358 3.962301 3.044540 0.000000 2.930458 5.849513 2.596587 4.386824 3.137246 5.110049 6.218043 2.225095 3.398563 3.353492 2.211257 1.101524 4.645196 2.980933 3.605176 4.053656 5.029791 4.268845 2.878713 3.860136 4.278791 3.716844 2.428829 1.784859 0.000000 3.705502 2.139085 4.701867 6.697637 3.766165 5.925393 7.811219 4.035771 2.179013 2.831499 2.816707 4.057881 1.112970 4.575948 6.039920 5.908266 6.479207 4.648698 4.914617 3.088088 3.481455 2.495603 2.501673 4.795347 4.671386 0.000000 3.039999 2.039533 5.688410 7.895992 5.166696 7.486893 9.335373 4.628207 2.185429 3.537633 2.854858 4.282667 1.104690 5.858861 7.028027 7.261692 7.979748 6.172429 5.301072 2.494285 4.030284 3.735126 3.028578 4.649979 5.057475 1.801167 0.000000 0.989535 4.462125 5.507063 7.684350 5.034544 7.333758 9.138971 4.467145 2.881421 4.253613 2.028020 3.290351 3.145973 5.686346 6.823328 7.068100 7.795874 6.046034 5.141965 3.062606 5.079316 4.653528 2.327189 3.430730 3.718434 3.489664 2.631899 0.000000 6.404014 7.065731 2.180529 2.160617 4.582500 5.598250 5.257755 2.869723 5.291657 4.020011 5.276291 4.001499 6.571372 3.278785 1.088586 3.224714 4.611643 5.510563 2.449710 5.573730 4.092592 4.290747 5.591519 4.312800 4.069879 6.640339 7.444000 7.236219 0.000000 5.096440 0.990436 5.181854 7.071349 5.180646 7.226012 8.666810 4.374904 2.740336 2.809892 4.181622 5.002449 2.022111 5.486425 6.245718 6.650618 7.449904 6.171682 4.839932 3.097267 2.592192 2.758970 4.365859 5.501915 5.893021 2.392826 2.872701 5.113382 6.566024 0.000000 5.968575 6.533048 4.556941 5.194229 2.093616 2.088302 4.450272 5.219499 5.487562 5.173608 4.910838 5.216322 5.498561 3.261257 5.481665 3.808626 3.323668 1.094350 6.273860 6.571514 6.097058 4.334389 3.897512 6.301841 4.832123 4.551618 6.065334 5.977281 6.537329 6.336042 0.000000 9.098059 9.628128 4.786770 2.806598 4.848156 3.287645 1.017827 6.267816 8.205176 7.004626 7.833737 7.009890 8.941663 4.055048 4.145511 2.653745 2.072312 4.423915 6.664651 9.008081 7.454354 6.445848 7.395130 7.832167 6.482701 8.372627 9.840995 9.629874 4.912095 9.032474 5.348891 0.000000 9.340071 9.838181 5.591087 4.112480 4.797417 2.547388 1.017870 7.006637 8.572477 7.545588 8.110067 7.560074 9.072250 4.489462 5.342446 3.357116 2.063998 3.907642 7.624920 9.505521 8.134477 6.810026 7.450637 8.503960 6.966250 8.324844 9.903356 9.714840 6.271031 9.299204 4.562310 1.772748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N5O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.407592"
                                 y3="0.132454"
                                 z3="2.233174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.081244"
                                 y3="-1.165244"
                                 z3="-2.094319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.579407"
                                 y3="1.263822"
                                 z3="-0.220229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.810455"
                                 y3="1.718248"
                                 z3="-0.564995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.762522"
                                 y3="-1.149382"
                                 z3="0.402572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.098717"
                                 y3="-1.927699"
                                 z3="0.374155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.91541"
                                 y3="-0.522126"
                                 z3="-0.182788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.880022"
                                 y3="1.497528"
                                 z3="-0.116779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.917743"
                                 y3="0.082929"
                                 z3="-0.252311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.695912"
                                 y3="0.56355"
                                 z3="-1.077444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.367666"
                                 y3="0.014508"
                                 z3="1.200231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.448019"
                                 y3="1.244123"
                                 z3="1.315275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.506954"
                                 y3="-1.249071"
                                 z3="-0.741401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.266259"
                                 y3="0.068059"
                                 z3="0.028485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.557205"
                                 y3="2.209582"
                                 z3="-0.567621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.639025"
                                 y3="0.372878"
                                 z3="-0.191444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.569717"
                                 y3="-0.69116"
                                 z3="-0.002151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.750779"
                                 y3="-2.082566"
                                 z3="0.551062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.02254"
                                 y3="2.555828"
                                 z3="-0.398176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.714887"
                                 y3="0.852968"
                                 z3="-0.270482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.979173"
                                 y3="1.09057"
                                 z3="-2.005144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.06716"
                                 y3="-0.304229"
                                 z3="-1.350903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.776624"
                                 y3="-0.915711"
                                 z3="1.331078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.071069"
                                 y3="2.099286"
                                 z3="1.634915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.649566"
                                 y3="1.107905"
                                 z3="2.061783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.729483"
                                 y3="-2.043694"
                                 z3="-0.688348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.362882"
                                 y3="-1.550415"
                                 z3="-0.111387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.86521"
                                 y3="-0.738126"
                                 z3="2.34206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.293964"
                                 y3="3.237499"
                                 z3="-0.810749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.352876"
                                 y3="-0.981317"
                                 z3="-2.739776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.426103"
                                 y3="-3.084021"
                                 z3="0.849852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.279168"
                                 y3="0.387348"
                                 z3="-0.459392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.537332"
                                 y3="-1.313777"
                                 z3="-0.032588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.14999999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7788515 0.2343641 0.2206243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8646 LenP2D= 28563.</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= 210 RedAO= T EigKep= 1.09D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 204 204 204 205 205 MxSgAt= 33 MxSgA2= 33.</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">-851.025694822636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.042254779585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016559956949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.249220971560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206966191975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.249414258186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193286626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.291867462374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042453204188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295336227636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003468765263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295624395191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288167555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295664556446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040161255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295669056069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004499623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665498871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003557198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665504425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665705854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665785965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665790518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665790833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665790873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.295665790883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-851.295665791</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">8.474477987628e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.656796935290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622905224254e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   939524096 MDV=   693937223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937223 LenY=   693892682</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=  22155 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523552 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=250139737.</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= 22155 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.80D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 2.10D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 5.89D-01 7.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 4.05D-04 2.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 7.18D-08 2.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 7.64D-12 2.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 1.87D-15 3.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 102 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 155.82 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">203.838 5.377 156.608 7.115 -13.606 107.026</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.071 15.617 313.013 19.757 -40.355 174.658</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">PT2390.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T18:24:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.76175 -18.75991 -14.07271 -14.02900 -14.01017 -14.00789 -14.00047 -9.99946 -9.97951 -9.97565 -9.96814 -9.96549 -9.95098 -9.94579 -9.94160 -9.91139 -9.90650 -9.90387 -0.96190 -0.92977 -0.92513 -0.90739 -0.86616 -0.83568 -0.79749 -0.76613 -0.70773 -0.68513 -0.65692 -0.62063 -0.60697 -0.59465 -0.55975 -0.53957 -0.52253 -0.51597 -0.48568 -0.48352 -0.46823 -0.46340 -0.45098 -0.43119 -0.42247 -0.41369 -0.40577 -0.39708 -0.38491 -0.37502 -0.37364 -0.36372 -0.34036 -0.32789 -0.32698 -0.32395 -0.31644 -0.30642 -0.28125 -0.27095 -0.26293 -0.25573 -0.24291 -0.23694 -0.22658 -0.21380 -0.20656 -0.20264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.06641 -0.04314 -0.01374 0.02414 0.03511 0.05671 0.06192 0.06567 0.08854 0.09315 0.09929 0.10217 0.10773 0.11768 0.12000 0.12560 0.13419 0.14181 0.14897 0.15291 0.15798 0.16352 0.17081 0.17674 0.18528 0.19359 0.20572 0.21071 0.21617 0.22004 0.22615 0.24513 0.24811 0.25343 0.25971 0.27554 0.27723 0.27829 0.28607 0.29146 0.29731 0.31187 0.31492 0.32377 0.32744 0.33081 0.34063 0.34832 0.35098 0.36190 0.37374 0.38215 0.39616 0.40145 0.40989 0.41469 0.42378 0.43196 0.43587 0.44286 0.44483 0.45390 0.46113 0.47393 0.48967 0.51613 0.51653 0.52813 0.54057 0.54907 0.56670 0.58519 0.59952 0.60862 0.62151 0.63206 0.64010 0.66195 0.67200 0.68561 0.70240 0.71348 0.73200 0.74105 0.75556 0.78790 0.81015 0.81731 0.82258 0.83583 0.84889 0.85730 0.88100 0.89670 0.89930 0.92294 0.93372 0.95290 0.97762 0.99337 1.00000 1.01639 1.03313 1.03341 1.05857 1.07285 1.09284 1.11867 1.13930 1.14920 1.16422 1.17586 1.18027 1.20543 1.22843 1.25540 1.30118 1.32024 1.42569 1.44123 1.47149 1.48279 1.52672 1.56624 1.66883 1.74394 22.34758 22.42730 22.45533 22.49826 22.55153 22.57374 22.59518 22.62479 22.66443 22.67839 22.71162 31.44512 31.49189 31.52671 31.54135 31.56633 41.48849 41.53348</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.440318 -0.437181 -0.189328 -0.087376 -0.057651 -0.062308 -0.609829 -0.036392 -0.052907 -0.531286 -0.159160 -0.480900 -0.401581 0.145492 -0.233328 -0.114628 0.169417 -0.375528 0.210725 0.253610 0.230273 0.246779 0.247070 0.252252 0.237162 0.197247 0.211642 0.337268 0.268093 0.341746 0.242321 0.345212 0.333393</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.103050 -0.095436 -0.189328 -0.087376 -0.057651 -0.062308 0.068776 0.174333 0.200703 -0.054234 0.087911 0.008514 0.007307 0.145492 0.034764 -0.114628 0.169417 -0.133207</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">-6.96760326e-01 4.88342748e-01 -3.25301978e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03838446e+02 5.37655434e+00 1.56607792e+02 7.11489583e+00 -1.36062509e+01 1.07026028e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0531 -0.0004 -0.0003 0.0006 4.0395 7.4495 9.9929 39.2986 50.4311</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">8.9674 39.2376 50.4207 78.7184 105.8933 134.6859 160.5619 169.0034 210.5092 223.3229 240.3751 259.1154 277.7757 291.7247 327.4238 338.2123 408.8868 461.0370 482.2483 510.9924 512.4395 518.4709 529.3504 549.5790 568.9733 580.1693 642.0701 646.9165 672.8104 705.8567 722.6561 793.2548 805.8470 824.4729 853.5640 883.3060 916.9583 928.5460 929.2107 953.6898 960.9945 982.2478 1011.2152 1020.1246 1039.2365 1067.9392 1092.1080 1111.6279 1131.5893 1156.3372 1181.0534 1181.5850 1199.6330 1229.4982 1237.2929 1249.5222 1261.3497 1276.9616 1282.3961 1294.9405 1301.8864 1311.6630 1318.3301 1333.9949 1352.8764 1355.3124 1377.2016 1379.4577 1384.5777 1389.8314 1438.2262 1459.0237 1461.1096 1465.7953 1471.6830 1538.4753 1578.7881 1632.1787 2942.8675 2985.3213 3002.4321 3007.1921 3019.2735 3036.5187 3054.8074 3072.7749 3097.6932 3161.4629 3225.5723 3539.4449 3564.6441 3575.4267 3694.6446</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.7862 5.8234 4.3980 3.9515 2.6607 4.0601 4.8087 3.6507 5.8472 1.1869 3.6434 4.6529 2.0327 1.9277 4.5302 2.1820 4.7642 2.7342 3.8152 3.8434 4.9787 1.2350 3.8362 1.0483 3.9866 4.6647 3.8472 4.5910 8.1821 6.0403 4.9053 3.9793 2.3325 1.8469 7.7143 1.5809 3.1367 1.5386 1.9114 2.6711 2.4028 2.4867 4.6889 3.1061 2.2348 2.5700 2.2513 2.0042 2.7538 1.4622 1.4266 1.7025 1.9424 2.3696 1.3089 1.3958 2.5364 1.2973 1.4613 1.8661 2.6512 1.3668 4.2951 1.2517 1.9090 1.7578 2.3872 1.2473 1.4273 2.0202 2.7136 1.5128 1.4721 1.3614 1.0909 6.2899 1.9215 2.7096 1.0674 1.0843 1.0665 1.0766 1.0675 1.0840 1.0966 1.1028 1.1018 1.0919 1.0982 1.0443 1.0662 1.0665 1.1056</array>
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                        <array dataType="xsd:double" id="a1.56" size="3">0.000009498 0.000014952 0.000012649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000020403 -0.000011342 0.000014064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000008326 -0.000022453 0.000021024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000076362 0.000092582 0.000052182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000020059 -0.000033030 0.000026183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000008512 0.000013834 0.000002942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000000902 -0.000033655 -0.000035842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000004174 -0.000010196 -0.000023645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000005064 -0.000000553 0.000009170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000001866 0.000003140 0.000006636</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.212408"
                        y3="0.963143"
                        z3="2.261838"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.407402"
                        y3="-1.268552"
                        z3="0.068407"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.632424"
                        y3="-1.79543"
                        z3="0.34157"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.624254"
                        y3="1.202157"
                        z3="-0.237433"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.971661"
                        y3="1.9370"
                        z3="-0.11877"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.768984"
                        y3="0.445479"
                        z3="0.243433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.055551"
                        y3="-1.46615"
                        z3="-0.057996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.071988"
                        y3="-0.052257"
                        z3="0.268582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.855236"
                        y3="-0.653018"
                        z3="1.019124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.524656"
                        y3="0.195957"
                        z3="-1.165281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.623408"
                        y3="-1.021317"
                        z3="-1.442653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.640387"
                        y3="1.213381"
                        z3="0.928648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.111057"
                        y3="-0.060513"
                        z3="-0.026386"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.372124"
                        y3="-2.265128"
                        z3="0.286075"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.479766"
                        y3="-0.410707"
                        z3="0.146156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.425456"
                        y3="0.655572"
                        z3="0.092148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.625691"
                        y3="2.132595"
                        z3="-0.268181"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.212836"
                        y3="-2.549857"
                        z3="0.084604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.880274"
                        y3="-0.806769"
                        z3="0.190395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.143829"
                        y3="-1.29171"
                        z3="1.872002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.213152"
                        y3="0.163009"
                        z3="1.399883"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.920389"
                        y3="1.126806"
                        z3="-1.177166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.259723"
                        y3="-1.818934"
                        z3="-1.867596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.824943"
                        y3="-0.800879"
                        z3="-2.16875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8515"
                        y3="1.997066"
                        z3="0.975518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.493407"
                        y3="1.605922"
                        z3="0.346748"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.01391"
                        y3="1.111353"
                        z3="-2.193405"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.094476"
                        y3="-3.31204"
                        z3="0.395196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.485176"
                        y3="0.686826"
                        z3="2.874819"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.314957"
                        y3="3.168825"
                        z3="-0.433327"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.120086"
                        y3="-0.497235"
                        z3="0.398319"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.402049"
                        y3="1.241011"
                        z3="0.194277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.14999999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s9;s8s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
