<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.62841"
                        y3="-0.8315"
                        z3="1.58714"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13191"
                        y3="0.59639"
                        z3="-0.9624"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.18471"
                        y3="0.09006"
                        z3="0.2747"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.19236"
                        y3="-1.75652"
                        z3="0.29085"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.54973"
                        y3="1.83933"
                        z3="-0.22136"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.79807"
                        y3="0.89278"
                        z3="-0.4459"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.25823"
                        y3="-1.41623"
                        z3="-0.21545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.36018"
                        y3="0.59649"
                        z3="1.40885"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.59082"
                        y3="-0.04509"
                        z3="0.81379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40525"
                        y3="0.90607"
                        z3="0.24279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.35678"
                        y3="-0.17225"
                        z3="-0.69409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.44142"
                        y3="0.46515"
                        z3="-1.53413"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11001"
                        y3="0.55843"
                        z3="-0.00237"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.06534"
                        y3="-1.33892"
                        z3="0.42837"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.95652"
                        y3="-0.60346"
                        z3="0.02184"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34723"
                        y3="-0.39379"
                        z3="-0.21452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.89205"
                        y3="1.9199"
                        z3="-0.43542"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3002"
                        y3="1.17661"
                        z3="2.32331"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.59459"
                        y3="-0.00078"
                        z3="1.22077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.13301"
                        y3="1.99069"
                        z3="0.14567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.12558"
                        y3="-1.21747"
                        z3="-0.99497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.68065"
                        y3="1.48408"
                        z3="-1.20235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.36455"
                        y3="-0.12546"
                        z3="-1.52987"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10794"
                        y3="0.55765"
                        z3="-2.58077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.93999"
                        y3="-1.94206"
                        z3="0.65812"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.30584"
                        y3="2.92597"
                        z3="-0.62278"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.95566"
                        y3="-2.36571"
                        z3="-0.06134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.23353"
                        y3="-1.23816"
                        z3="-0.39389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.13929999999988</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/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;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-8799.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=000258591.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">000258591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 14 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 9 10 11 10 13 14 14 15 13 17 16 17 16 27 28 9 10 18 11 19 20 12 21 22 23 24 15 25 16 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4639 1.4638 1.441 1.4707 1.4685 1.4044 1.4422 1.3323 1.4092 1.3719 1.3617 1.3828 1.3697 1.3694 1.0084 1.0074 1.51 1.5386 1.0846 1.5312 1.084 1.1225 1.5127 1.112 1.098 1.0959 1.1024 1.4378 1.087 1.4261 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">10 10 10 13 14 13 16 16 16 27 1 1 9 9 10 1 1 8 8 11 2 2 2 3 3 8 2 2 2 9 9 12 11 11 11 22 22 23 3 3 5 3 3 4 4 4 13 6 6 7 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 13 14 14 15 17 17 27 28 28 10 18 10 18 18 11 19 11 19 19 3 8 20 8 20 20 9 12 21 12 21 21 22 23 24 23 24 24 5 15 15 4 25 25 13 16 16 7 15 15 6 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">112.3161 125.2118 128.4395 105.9715 105.9697 113.348 118.7363 120.219 120.812 118.9483 113.722 115.4168 107.0162 127.1979 119.8035 112.0338 115.6202 107.3842 126.1085 120.9724 108.5349 106.1185 104.9285 112.802 109.7075 114.2373 105.2804 105.999 105.5881 113.7199 112.1043 113.259 112.2992 112.0072 110.2236 108.3859 105.9594 107.6822 129.6696 105.6613 124.6463 112.1915 120.3781 127.4075 110.1929 132.8998 116.907 118.5332 118.8461 122.6199 127.5122 116.753 115.7348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 10 10 10 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 27 27 28 28 10 10 18 18 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 19 19 19 2 2 2 9 9 9 21 21 21 3 3 5 5 4 4 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">10 10 10 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 16 16 16 16 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 8 20 9 12 21 2 8 20 2 8 20 5 15 5 15 4 25 4 25 3 25 13 16 3 15 6 26 7 15 5 26 6 15 6 15 11 19 11 19 2 3 20 2 3 20 2 3 20 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 4 16 4 16 6 7 6 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-108.4172 13.0737 134.3582 -14.3753 -135.182 104.3885 -104.0656 138.6384 10.058 67.8735 -49.4224 -178.0028 -7.18 174.5198 179.3799 1.0797 -174.3115 7.3027 -1.1555 -179.5413 0.6916 178.9383 0.027 -179.7733 -178.7378 -0.7274 0.2935 -179.7185 179.4904 -0.1998 0.1583 -179.8299 179.2086 -1.1136 0.8783 -179.4438 -2.1817 151.4361 -154.4108 -0.793 -69.2311 49.4825 175.6702 -6.2783 112.4353 -121.377 148.3991 -92.8874 33.3004 72.4739 -171.9237 -41.8332 9.6236 125.2261 -104.6835 -145.6241 -30.0216 100.0689 66.6158 -171.1447 -51.2751 -48.5629 73.6766 -166.4538 -178.0741 -55.8347 64.035 -0.7263 179.1097 -179.1359 0.7001 179.6002 -0.0767 -0.1897 -179.8666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 6978 LenP2D= 23479.</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= 192 RedAO= T EigKep= 1.67D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 11 out of a maximum of 168</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="78">0.00195 0.00481 0.00675 0.01098 0.01159 0.01634 0.01699 0.01704 0.01865 0.01959 0.01993 0.02078 0.02096 0.02106 0.02147 0.02686 0.04124 0.04273 0.05091 0.05239 0.05638 0.05795 0.05811 0.06012 0.07679 0.08357 0.11321 0.12414 0.13385 0.14123 0.15625 0.15993 0.16000 0.16005 0.16026 0.16051 0.16081 0.17045 0.18876 0.21143 0.21595 0.23436 0.23977 0.24455 0.24986 0.25003 0.25019 0.25394 0.27207 0.28079 0.28992 0.30722 0.31033 0.31583 0.32398 0.33291 0.33417 0.33951 0.34179 0.34292 0.35138 0.35244 0.35466 0.35568 0.36723 0.37501 0.39654 0.40502 0.41751 0.44468 0.46298 0.46462 0.46719 0.49308 0.50660 0.51083 0.51836 0.55307</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.15106648D-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">0.00093199 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.86216 2.86434 2.80632 2.82466 2.74916 2.65143 2.66450 2.53965 2.66636 2.57532 2.58594 2.60192 2.58557 2.58675 1.92322 1.92321 2.82197 2.88557 2.06567 2.88258 2.06752 2.09418 2.90338 2.08840 2.08795 2.09048 2.08328 2.68079 2.05268 2.69375 2.06737 1.92214 2.17914 2.24118 1.86123 1.82047 1.94610 2.06751 2.09130 2.07742 2.11444 1.96200 2.02255 1.88343 2.18181 2.10342 1.97638 2.01374 1.89078 2.16223 2.10944 1.89905 1.84128 1.93094 2.00512 1.85314 1.93498 1.83237 1.93527 1.84047 1.96159 1.94847 1.93910 1.94413 1.93303 1.91213 1.89556 1.88634 1.89127 2.23646 1.83380 2.21283 1.96849 2.11588 2.19880 1.94073 2.31298 2.02948 2.07495 2.07457 2.13366 2.23586 2.02797 2.01936 -2.46399 -0.30394 1.78973 0.31056 -1.81201 2.37071 -2.03166 2.19241 0.04714 1.03990 -1.01921 3.11871 -0.06073 3.09501 3.13812 0.01067 -3.09090 0.04454 -0.00926 3.12617 0.00347 -3.13162 0.00367 -3.13953 -3.13310 -0.00856 0.00610 -3.13751 3.13853 -0.00206 -0.00116 -3.14075 3.13715 -0.00548 0.00324 -3.13939 0.01285 2.64607 -2.62952 0.00370 -0.95666 1.13476 -3.04767 0.17382 2.26523 -1.91720 2.84283 -1.34894 0.75182 0.94092 3.04619 -1.04458 -0.19272 1.91255 -2.17822 -2.84420 -0.73892 1.45349 1.12751 -3.04398 -0.95865 -0.91738 1.19432 -3.00354 -3.11488 -1.00318 1.08214 -0.00916 3.13376 -3.13686 0.00606 -3.14004 0.00259 -0.00012 -3.14068</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00015 -0.00012 -0.00002 -0.00001 0.00001 -0.00007 0.00007 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00004 0.00005 0.00006 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00008 -0.00001 0.00003 0.00004 -0.00008 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00019 0.00024 0.00016 -0.00021 -0.00013 -0.00018 0.00004 0.00001 0.00011 0.00000 -0.00004 0.00006 -0.00005 -0.00012 0.00000 -0.00008 0.00003 0.00016 -0.00001 0.00012 0.00009 -0.00004 -0.00014 -0.00010 -0.00001 0.00008 -0.00019 0.00018 -0.00011 -0.00003 0.00017 -0.00020 0.00002 -0.00007 0.00007 -0.00001 0.00005 -0.00006 0.00009 -0.00002 -0.00017 -0.00011 -0.00017 -0.00018 -0.00012 -0.00018 -0.00020 -0.00014 -0.00020 0.00008 0.00006 0.00003 0.00010 0.00009 0.00005 0.00019 0.00018 0.00014 -0.00006 -0.00008 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00014 0.00010 0.00007 0.00003 -0.00011 -0.00002 -0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00002 0.00006 0.00007 0.00000 0.00006 0.00006 -0.00014 0.00011 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00017 0.00009 0.00000 -0.00005 -0.00009 -0.00001 0.00003 -0.00003 -0.00005 0.00007 -0.00009 0.00004 0.00006 0.00018 -0.00015 0.00006 0.00008 -0.00013 0.00020 -0.00012 -0.00013 -0.00007 -0.00003 0.00001 0.00019 0.00002 0.00007 0.00004 -0.00004 0.00004 -0.00003 -0.00007 0.00011 -0.00007 -0.00012 0.00001 0.00006 0.00000 -0.00006 0.00002 0.00003 0.00010 0.00008 -0.00019 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00042 -0.00053 -0.00056 0.00072 0.00061 0.00070 -0.00179 -0.00162 -0.00179 -0.00095 -0.00078 -0.00095 0.00055 0.00076 -0.00014 0.00007 -0.00045 -0.00074 0.00027 -0.00002 -0.00048 -0.00018 0.00052 0.00023 0.00046 0.00021 -0.00062 0.00098 -0.00015 -0.00033 0.00071 -0.00088 -0.00001 0.00018 -0.00009 0.00009 0.00027 0.00011 0.00013 -0.00003 0.00013 -0.00008 0.00019 0.00016 -0.00004 0.00023 0.00041 0.00020 0.00047 -0.00063 -0.00052 -0.00061 -0.00061 -0.00049 -0.00058 -0.00056 -0.00045 -0.00054 0.00082 0.00087 0.00076 0.00068 0.00073 0.00061 0.00075 0.00080 0.00068 -0.00037 -0.00013 -0.00016 0.00008 0.00029 0.00010 -0.00002 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00012 -0.00006 0.00004 -0.00001 0.00007 -0.00001 -0.00008 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00011 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00009 0.00012 -0.00003 -0.00005 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00007 0.00008 0.00008 0.00020 -0.00020 0.00012 0.00014 -0.00013 0.00020 -0.00018 -0.00009 -0.00007 0.00001 0.00003 0.00018 -0.00007 0.00006 0.00007 0.00000 -0.00004 -0.00001 -0.00006 0.00009 -0.00005 -0.00008 0.00000 0.00004 0.00000 -0.00005 0.00003 0.00001 0.00008 0.00002 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00023 -0.00029 -0.00040 0.00051 0.00048 0.00052 -0.00175 -0.00161 -0.00168 -0.00096 -0.00082 -0.00089 0.00050 0.00064 -0.00014 -0.00001 -0.00042 -0.00059 0.00026 0.00009 -0.00039 -0.00022 0.00038 0.00013 0.00045 0.00029 -0.00081 0.00116 -0.00025 -0.00035 0.00088 -0.00109 0.00001 0.00011 -0.00002 0.00008 0.00032 0.00004 0.00022 -0.00005 -0.00004 -0.00018 0.00002 -0.00002 -0.00016 0.00005 0.00021 0.00006 0.00027 -0.00056 -0.00046 -0.00058 -0.00050 -0.00040 -0.00053 -0.00037 -0.00027 -0.00039 0.00076 0.00079 0.00071 0.00067 0.00069 0.00061 0.00076 0.00079 0.00071 -0.00023 -0.00003 -0.00010 0.00011 0.00018 0.00008 -0.00008 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.86203 2.86428 2.80636 2.82465 2.74924 2.65142 2.66442 2.53970 2.66636 2.57533 2.58594 2.60193 2.58557 2.58676 1.92322 1.92321 2.82193 2.88567 2.06567 2.88262 2.06753 2.09417 2.90343 2.08839 2.08796 2.09047 2.08328 2.68078 2.05267 2.69376 2.06737 1.92205 2.17926 2.24114 1.86117 1.82040 1.94610 2.06752 2.09129 2.07739 2.11448 1.96193 2.02263 1.88351 2.18201 2.10322 1.97650 2.01388 1.89065 2.16243 2.10927 1.89896 1.84121 1.93096 2.00515 1.85332 1.93491 1.83243 1.93534 1.84047 1.96155 1.94845 1.93904 1.94422 1.93298 1.91206 1.89556 1.88639 1.89127 2.23641 1.83383 2.21284 1.96857 2.11590 2.19870 1.94074 2.31297 2.02948 2.07496 2.07456 2.13366 2.23585 2.02797 2.01936 -2.46422 -0.30423 1.78933 0.31107 -1.81153 2.37122 -2.03341 2.19080 0.04546 1.03895 -1.02003 3.11782 -0.06023 3.09565 3.13798 0.01067 -3.09132 0.04395 -0.00901 3.12627 0.00308 -3.13183 0.00405 -3.13940 -3.13265 -0.00828 0.00529 -3.13634 3.13828 -0.00241 -0.00028 3.14135 3.13716 -0.00537 0.00322 -3.13931 0.01316 2.64611 -2.62930 0.00365 -0.95670 1.13457 -3.04765 0.17380 2.26507 -1.91715 2.84304 -1.34888 0.75209 0.94037 3.04574 -1.04516 -0.19322 1.91215 -2.17874 -2.84457 -0.73919 1.45310 1.12827 -3.04319 -0.95795 -0.91671 1.19501 -3.00293 -3.11412 -1.00240 1.08285 -0.00939 3.13373 -3.13695 0.00617 -3.13986 0.00267 -0.00020 -3.14086</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">0.000057 0.000011 0.003941 0.000932</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.575926e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 14 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 9 10 11 10 13 14 14 15 13 17 16 17 16 27 28 9 10 18 11 19 20 12 21 22 23 24 15 25 16 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5146 1.5157 1.485 1.4947 1.4548 1.4031 1.41 1.3439 1.411 1.3628 1.3684 1.3769 1.3682 1.3688 1.0177 1.0177 1.4933 1.527 1.0931 1.5254 1.0941 1.1082 1.5364 1.1051 1.1049 1.1062 1.1024 1.4186 1.0862 1.4255 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">10 10 10 13 14 13 16 16 16 27 1 1 9 9 10 1 1 8 8 11 2 2 2 3 3 8 2 2 2 9 9 12 11 11 11 22 22 23 3 3 5 3 3 4 4 4 13 6 6 7 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 13 14 14 15 17 17 27 28 28 10 18 10 18 18 11 19 11 19 19 3 8 20 8 20 20 9 12 21 12 21 21 22 23 24 23 24 24 5 15 15 4 25 25 13 16 16 7 15 15 6 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">110.1307 124.8555 128.4099 106.6404 104.3052 111.5034 118.4593 119.8229 119.0273 121.1483 112.4145 115.8835 107.9124 125.0085 120.5173 113.2382 115.3789 108.3336 123.8867 120.8622 108.8077 105.4974 110.635 114.885 106.1771 110.8662 104.9869 110.883 105.4514 112.3907 111.6389 111.1023 111.3904 110.7542 109.5572 108.6078 108.0796 108.3621 128.1396 105.069 126.7859 112.7861 121.2309 125.9819 111.1956 132.5239 116.2805 118.8861 118.8639 122.25 128.1052 116.1941 115.7006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 11 10 10 10 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 14 14 17 17 13 13 17 17 16 16 27 27 28 28 10 10 18 18 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 19 19 19 2 2 2 9 9 9 21 21 21 3 3 5 5 4 4 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 10 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 16 16 16 16 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 8 20 9 12 21 2 8 20 2 8 20 5 15 5 15 4 25 4 25 3 25 13 16 3 15 6 26 7 15 5 26 6 15 6 15 11 19 11 19 2 3 20 2 3 20 2 3 20 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 4 16 4 16 6 7 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-141.1764 -17.4148 102.5442 17.7937 -103.8203 135.8314 -116.4058 125.6158 2.7009 59.5821 -58.3962 178.6888 -3.4794 177.3311 179.8009 0.6114 -177.0954 2.552 -0.5308 179.1165 0.1988 -179.4285 0.2101 -179.8819 -179.5134 -0.4907 0.3497 -179.7659 179.8248 -0.1179 -0.0667 180.0484 179.7455 -0.3139 0.1857 -179.8737 0.7361 151.6086 -150.6603 0.2122 -54.8124 65.0168 -174.6189 9.9589 129.7881 -109.8476 162.8824 -77.2884 43.0759 53.9108 174.5341 -59.8497 -11.0421 109.5812 -124.8027 -162.9605 -42.3372 83.279 64.6014 -174.4071 -54.9267 -52.562 68.4296 -172.0901 -178.4697 -57.4782 62.0022 -0.5247 179.551 -179.7287 0.347 -179.9111 0.1483 -0.0069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.628414"
                                 y3="-0.831496"
                                 z3="1.587136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.131912"
                                 y3="0.596389"
                                 z3="-0.962397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.184706"
                                 y3="0.090063"
                                 z3="0.274704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.192362"
                                 y3="-1.756518"
                                 z3="0.29085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.549729"
                                 y3="1.839328"
                                 z3="-0.221364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.798073"
                                 y3="0.892781"
                                 z3="-0.445897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.258229"
                                 y3="-1.416225"
                                 z3="-0.215445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.360177"
                                 y3="0.59649"
                                 z3="1.408848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.590823"
                                 y3="-0.045093"
                                 z3="0.81379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.405251"
                                 y3="0.906074"
                                 z3="0.242787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.356783"
                                 y3="-0.172249"
                                 z3="-0.694087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.441421"
                                 y3="0.465153"
                                 z3="-1.534132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.110009"
                                 y3="0.55843"
                                 z3="-0.002373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.065335"
                                 y3="-1.338923"
                                 z3="0.428369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.95652"
                                 y3="-0.603457"
                                 z3="0.021837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.347231"
                                 y3="-0.393791"
                                 z3="-0.214524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.892045"
                                 y3="1.919898"
                                 z3="-0.435421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.300198"
                                 y3="1.176605"
                                 z3="2.323311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.594594"
                                 y3="-0.000779"
                                 z3="1.22077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.133007"
                                 y3="1.990686"
                                 z3="0.145673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.125577"
                                 y3="-1.217473"
                                 z3="-0.994965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.680652"
                                 y3="1.484076"
                                 z3="-1.202349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.364553"
                                 y3="-0.125455"
                                 z3="-1.529866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.107936"
                                 y3="0.557645"
                                 z3="-2.580767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.939988"
                                 y3="-1.942056"
                                 z3="0.658124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.305839"
                                 y3="2.92597"
                                 z3="-0.622782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.955661"
                                 y3="-2.365713"
                                 z3="-0.061343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.233528"
                                 y3="-1.23816"
                                 z3="-0.393886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.13929999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13263 0.85899 0.97139 0.95627 1.09593 0.98885 1.26587 0.31644 0.27460 0.40919 1.13237 0.85932 0.94694 0.90423 1.07353 1.24780 1.10475 0.25524 0.38138 0.32659 1.15926 0.83093 0.83218 0.70781 0.97157 0.97478 1.12635 0.07156 0.07572 0.42309 1.15979 0.83029 0.88605 0.76927 0.93168 1.10448 0.87574 -0.03378 0.26803 0.28554 1.15972 0.83038 0.88313 0.73002 0.99730 1.04542 0.89436 0.04184 0.17419 0.29241 1.15972 0.83040 0.88346 0.73035 1.13044 0.90454 0.90056 0.28959 -0.07645 0.31507 1.15904 0.83136 0.82145 0.72980 0.98989 0.98748 1.18794 0.19843 0.18628 0.51557 1.17440 0.81399 0.76651 0.55047 0.87312 0.75256 0.95127 0.04111 0.05689 0.19713 1.17442 0.81398 0.77146 0.53901 0.89783 0.80577 0.86965 0.13394 0.08325 0.04179 1.17444 0.81408 0.75250 0.57518 0.80399 0.94483 0.79039 0.01974 0.19760 0.05438 1.17445 0.81406 0.75397 0.52126 0.77188 0.90011 0.88216 0.02597 0.13937 0.02906 1.17419 0.81431 0.72681 0.69221 0.89890 0.91849 0.91855 0.16659 0.19374 0.21272 1.17430 0.81410 0.76761 0.27329 0.84233 0.91427 0.82448 -0.01976 0.05695 0.19931 1.17448 0.81411 0.78516 0.44735 0.93941 0.79783 0.80949 0.09417 0.11221 0.20209 1.17421 0.81404 0.75151 0.38646 0.91180 0.85124 0.87351 -0.04057 0.12989 0.24415 1.17442 0.81408 0.77720 0.25752 0.90203 0.86448 0.77790 0.14778 -0.04967 0.17730 1.17447 0.81426 0.78138 0.47449 0.85173 0.93769 0.76145 0.19731 0.15549 0.21263 0.51540 0.21136 0.51688 0.21963 0.50050 0.21729 0.51189 0.24092 0.51040 0.26283 0.51140 0.27663 0.50671 0.24135 0.50519 0.19590 0.51136 0.25074 0.49238 0.16744 0.49209 0.17745</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9296 -0.6392 0.8316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0672</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.5826 -99.5610 -101.0611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1534 0.6706 6.1516</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1523 -7.8261 -9.3262 11.1534 0.6706 6.1516</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.3054 -23.7897 2.2120 -18.5974 -55.2267 -4.5283 3.5856 -0.0319 -2.0967 8.5612</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3984.9262 -778.9292 -478.5597 252.1566 -40.5731 -28.2420 67.0621 -57.8861 86.6533 -798.7645 -865.9373 -221.9039 64.2324 -4.2634 1.2294</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="2.743034"
                                 y3="-1.005483"
                                 z3="1.545071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.188409"
                                 y3="-0.129875"
                                 z3="-1.078136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.127533"
                                 y3="-0.177906"
                                 z3="0.13234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.428974"
                                 y3="-1.844527"
                                 z3="0.380631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.388504"
                                 y3="1.723308"
                                 z3="-0.391708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.75119"
                                 y3="1.035619"
                                 z3="-0.406817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.449158"
                                 y3="-1.180073"
                                 z3="0.033653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.297545"
                                 y3="0.4127"
                                 z3="1.254778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.652474"
                                 y3="-0.03646"
                                 z3="0.816105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.408553"
                                 y3="0.501791"
                                 z3="0.016468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.631675"
                                 y3="-0.215034"
                                 z3="-0.698662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.453566"
                                 y3="0.860112"
                                 z3="-1.426049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.121129"
                                 y3="0.420512"
                                 z3="-0.094293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.120542"
                                 y3="-1.53873"
                                 z3="0.405649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.066338"
                                 y3="-0.624287"
                                 z3="0.07137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.436243"
                                 y3="-0.268969"
                                 z3="-0.099162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.732188"
                                 y3="1.939781"
                                 z3="-0.533927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.096565"
                                 y3="1.038043"
                                 z3="2.128527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.578979"
                                 y3="0.220323"
                                 z3="1.338289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176888"
                                 y3="1.557567"
                                 z3="-0.227999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.95433"
                                 y3="-1.229966"
                                 z3="-0.993827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.153295"
                                 y3="1.876615"
                                 z3="-1.114028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.533364"
                                 y3="0.732805"
                                 z3="-1.222133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.293028"
                                 y3="0.774571"
                                 z3="-2.513361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.692927"
                                 y3="-2.230811"
                                 z3="0.603621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.033332"
                                 y3="2.962788"
                                 z3="-0.778094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.232307"
                                 y3="-2.149021"
                                 z3="0.256995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.410159"
                                 y3="-0.873194"
                                 z3="-0.100699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.13929999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.820552 0.000000 3.085699 2.390559 0.000000 4.411980 4.260692 2.293902 0.000000 5.316674 4.086537 2.487491 3.650698 0.000000 7.081732 6.089983 4.099736 3.782593 2.460779 0.000000 7.351360 6.811483 4.686169 3.111818 4.240066 2.364416 0.000000 1.514588 2.397663 2.513491 4.443664 4.244475 6.303660 7.038898 0.000000 1.515744 2.395905 3.593431 5.411086 5.474217 7.580181 8.219277 1.493322 0.000000 2.527716 1.485038 1.454794 3.699916 3.079324 5.204526 6.094402 1.526977 2.442195 0.000000 2.539454 1.494747 3.601521 5.424969 5.390138 7.493731 8.171135 2.447423 1.525398 2.442851 0.000000 3.903065 2.496408 4.713876 6.721863 5.995394 8.269684 9.249410 3.469213 2.544178 3.388415 1.536403 0.000000 4.433141 3.496272 1.403077 2.334679 1.362800 2.719054 3.695135 3.675240 4.881079 2.533409 4.833045 5.748395 0.000000 3.127732 3.085084 1.409992 1.343924 3.589484 4.524266 4.359350 3.221218 4.081781 2.579403 4.129262 5.480148 2.256046 0.000000 5.044519 4.434939 2.239652 1.410979 2.486987 2.413023 2.447070 4.638887 5.796980 3.653208 5.764355 6.852361 1.418615 2.175791 0.000000 6.436569 5.710906 3.572448 2.596481 2.871931 1.376879 1.368849 5.930780 7.151341 4.907085 7.093502 8.079885 2.415608 3.586223 1.425472 0.000000 6.555523 5.365811 3.620293 4.105579 1.368420 1.368222 3.606054 5.552446 6.818506 4.417746 6.720797 7.320972 2.257647 4.450116 2.717386 2.358663 0.000000 2.221339 3.413965 3.056204 4.877887 4.355098 6.373714 7.221844 1.093107 2.301708 2.285109 3.452500 4.268738 3.959272 3.810989 4.932038 6.105968 5.587366 0.000000 2.217217 3.417100 4.629068 6.424656 6.392394 8.549960 9.228783 2.291053 1.094087 3.446453 2.288250 2.840180 5.880782 5.103879 6.817528 8.157785 7.740471 2.730480 0.000000 3.487954 2.143215 2.059820 4.328416 2.575947 4.958867 6.262230 2.182939 3.124036 1.108194 3.064248 3.557863 2.567421 3.416414 3.920283 4.963245 3.939613 2.582427 3.976896 0.000000 2.821991 2.082254 4.125464 5.589882 6.134350 8.053105 8.466216 3.240296 2.188933 3.240472 1.105132 2.191912 5.412349 4.319543 6.144097 7.506297 7.414063 4.283019 2.816433 4.008867 0.000000 4.167270 2.808571 4.688417 6.873328 5.590777 7.980496 9.201235 3.346356 2.763348 3.271357 2.195362 1.104898 5.565936 5.678000 6.807607 7.952017 6.910165 3.930331 2.989711 3.121833 3.115266 0.000000 4.297092 3.457408 5.646857 7.595106 7.041516 9.325202 10.241428 4.087552 2.878181 4.312953 2.188342 1.106233 6.756613 6.306837 7.827536 9.094969 8.381513 4.809540 2.780152 4.543943 2.529415 1.795711 0.000000 4.694885 2.703204 5.025764 6.926484 6.138511 8.319563 9.313095 4.279226 3.486176 3.846380 2.170216 1.102423 5.940568 5.775083 7.005653 8.164494 7.391180 5.142080 3.901816 3.942879 2.538083 1.786661 1.790934 0.000000 2.567235 3.078751 2.180870 2.168271 4.578001 5.607203 5.279200 3.160215 3.690426 2.885132 3.794145 5.274066 3.287460 1.086233 3.236936 4.625231 5.515367 3.870523 4.652870 3.908659 3.766999 5.638743 5.962066 5.631042 0.000000 7.383135 6.076280 4.547958 5.198739 2.095486 2.089772 4.452729 6.249301 7.499130 5.139861 7.384252 7.803508 3.253809 5.490833 3.811007 3.326791 1.094005 6.202333 8.363460 4.472494 8.151879 7.276004 8.863310 7.840600 6.539695 0.000000 7.184860 6.861860 4.786339 2.822531 4.847986 3.288473 1.017726 7.084981 8.182010 6.237304 8.154496 9.345155 4.050350 4.159467 2.655314 2.072477 4.426536 7.329027 9.188131 6.575211 8.332481 9.402328 10.288881 9.428871 4.938093 5.351592 0.000000 8.318691 7.697152 5.586033 4.126137 4.795854 2.547440 1.017717 7.930924 9.147238 6.956949 9.085455 10.102177 4.479899 5.355313 3.357485 2.064325 3.907946 8.060595 10.151322 7.022392 9.413746 10.002397 11.117443 10.133505 6.291808 4.563215 1.772855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2354881 0.2608881 0.2359939</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 6956 LenP2D= 23346.</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= 192 RedAO= T EigKep= 1.63D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">-810.595687633461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.588240045009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007447588452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.749003001115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160762956106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.760542221057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011539219943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.790263685485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029721464428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793619125753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003355440268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793926502908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307377155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793950851353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024348445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793954640859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003789506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870276524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084364334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870613949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870639862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870830871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870840166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870840625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870840745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.793870840763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-810.793870841</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">8.074560241194e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.285915459546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.471055751769e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.54601581e+00 -2.51499773e-01 3.27184415e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011694302 -0.033566693 0.015125373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791395 0.005053293 -0.016568433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012162338 -0.004472466 0.005614488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007789142 -0.006560204 -0.001264669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013165684 -0.001257192 0.001711634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557022 -0.003103455 0.000325588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005522294 0.000871045 0.000324091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703419 0.018453514 -0.008570530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003558853 0.007991547 -0.010893163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007174537 0.004457142 0.002652666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003226286 -0.000928880 -0.000282687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006997968 0.000402500 -0.010124591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015130613 -0.002386625 -0.000047174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002508416 0.018145778 -0.001318055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012301595 0.007836888 0.000611692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116808 0.006489043 -0.000631047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421979 -0.002393957 -0.000438081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002957530 0.004711194 0.003988501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006012007 0.003258421 0.002812885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667643 -0.012313253 0.008316135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007513013 0.000125036 0.003169236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482879 0.003337742 0.004491166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005227263 -0.004065939 0.000700015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488397 -0.002104840 -0.000460904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590629 -0.000686108 -0.000370019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867083 -0.005710978 0.001181262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005003342 -0.007490772 0.001820441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008090234 0.005908220 -0.001875818</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033566693</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007509763</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">-810.805806540992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825503645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018962653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805824124409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001379237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825964046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001839637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825971318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825984658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825985827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825985917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805825985937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-810.805825986</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">8.072621717873e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.270410333463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463420558916e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2078.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T00:50:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.270176 -0.232159 -0.173249 -0.077094 -0.048778 -0.067682 -0.607241 -0.177449 -0.131107 -0.127118 -0.012295 -0.716510 0.153121 -0.176306 -0.096235 0.156946 -0.360897 0.273233 0.263485 0.282209 0.247188 0.226761 0.211971 0.251937 0.298911 0.237895 0.340181 0.330458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13275 0.85891 0.97897 0.96705 1.05749 0.96910 1.27451 0.31275 0.29857 0.43070 1.13246 0.85925 0.95162 0.92384 0.96548 1.28789 1.13667 0.20050 0.42810 0.37367 1.15920 0.83097 0.83195 0.69494 0.97307 0.99174 1.12896 0.07251 0.07434 0.41035 1.15984 0.83025 0.88831 0.78181 0.94260 1.07239 0.88396 -0.01221 0.24974 0.29282 1.15974 0.83034 0.88544 0.73596 1.02188 1.01239 0.89861 0.08469 0.13160 0.29197 1.15972 0.83040 0.88371 0.72792 1.12381 0.91643 0.89872 0.26508 -0.04456 0.30319 1.15905 0.83135 0.82075 0.73881 0.97783 0.99579 1.18247 0.19506 0.20084 0.50878 1.17443 0.81400 0.76486 0.55704 0.88304 0.75308 0.93180 0.03125 0.09405 0.17455 1.17445 0.81400 0.76751 0.54265 0.89811 0.77923 0.88364 0.10676 0.09091 0.06045 1.17443 0.81408 0.75127 0.57021 0.79741 0.93307 0.81220 -0.00688 0.16780 0.05990 1.17447 0.81406 0.75188 0.53617 0.71883 0.95432 0.86853 0.02373 0.16196 0.03917 1.17423 0.81436 0.72712 0.68908 0.90450 0.89202 0.92122 0.17659 0.16127 0.22176 1.17428 0.81407 0.76906 0.25342 0.84870 0.91240 0.83479 -0.00133 0.04072 0.19880 1.17444 0.81414 0.78409 0.44290 0.92637 0.82792 0.80271 0.09242 0.12106 0.19552 1.17420 0.81402 0.75264 0.37569 0.91915 0.85350 0.87282 -0.03264 0.12609 0.24085 1.17442 0.81408 0.77819 0.24899 0.90173 0.86866 0.77770 0.13052 -0.03115 0.17160 1.17447 0.81424 0.78203 0.47100 0.84509 0.94380 0.76487 0.19875 0.15777 0.21166 0.51120 0.21919 0.51213 0.23171 0.50807 0.22558 0.51347 0.23593 0.50894 0.26908 0.50722 0.28009 0.50715 0.24188 0.50730 0.19795 0.51577 0.24201 0.48676 0.16902 0.48699 0.18121</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.280816 -0.259483 -0.168023 -0.089498 -0.052621 -0.064412 -0.610746 -0.178087 -0.117705 -0.073492 -0.043114 -0.682145 0.155103 -0.181578 -0.096309 0.165259 -0.363682 0.269608 0.256156 0.266348 0.250595 0.221976 0.212690 0.250972 0.294754 0.242221 0.344224 0.331805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37405587e+00 2.49335661e-01 3.36214173e-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">3.4925 0.6337 0.8546</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6510</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3671 -100.8589 -102.2166</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8078 -1.7137 4.1190</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.1138 -9.3780 -10.7358 12.8078 -1.7137 4.1190</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.4298 0.2308 6.5952 -11.3962 -38.3420 -0.0381 0.9562 8.6304 -1.2619 10.1172</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3940.4862 -776.9160 -461.9672 290.3438 -64.5036 -38.3623 98.9144 -19.5625 122.1600 -872.3037 -897.9953 -217.5572 59.3654 -5.0078 7.7934</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">-810.805826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.971E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.289E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.9541247,-6.9723479,-7.9817768,9.5223081,-1.2741181,3.0623436</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3740559 0.2493357 0.3362142</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="2.74303445"
                        y3="-1.00548346"
                        z3="1.54507099">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015718 0.000041924 -0.000014856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011073 0.000012173 0.000003191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028007 -0.000032550 -0.000040628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014881 -0.000016426 -0.000061198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001627 -0.000022788 -0.000032217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011728 -0.000004896 -0.000039573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004274 0.000006730 -0.000005842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000049070 -0.000020389 0.000032976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007579 -0.000021405 0.000052086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017539 0.000036865 -0.000022937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006584 0.000004651 -0.000028062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002680 -0.000019327 0.000030560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003593 -0.000003882 -0.000003342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002794 0.000037453 0.000042332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000720 -0.000008548 0.000038819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000568 0.000004278 0.000008626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006255 0.000021581 0.000102555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012463 -0.000001540 -0.000005101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006232 -0.000002592 -0.000009831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017194 -0.000007851 -0.000006255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009844 -0.000000027 0.000009768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008165 0.000009178 0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005655 0.000006662 -0.000009055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008475 -0.000002226 -0.000006081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008841 -0.000003736 0.000003617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004121 -0.000005943 -0.000037037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004901 -0.000001747 -0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001962 -0.000005625 -0.000003034</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.18840946"
                        y3="-0.12987542"
                        z3="-1.07813643"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.12753314"
                        y3="-0.17790641"
                        z3="0.13234035"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.42897356"
                        y3="-1.84452722"
                        z3="0.38063141"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.38850397"
                        y3="1.72330816"
                        z3="-0.39170824"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.75119049"
                        y3="1.03561918"
                        z3="-0.4068171"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.44915814"
                        y3="-1.18007311"
                        z3="0.03365291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29754503"
                        y3="0.4127004"
                        z3="1.25477827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.65247383"
                        y3="-0.03645995"
                        z3="0.81610462"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40855255"
                        y3="0.50179137"
                        z3="0.01646781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63167485"
                        y3="-0.21503366"
                        z3="-0.69866159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4535664"
                        y3="0.86011167"
                        z3="-1.42604894"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.12112889"
                        y3="0.42051193"
                        z3="-0.09429318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.12054215"
                        y3="-1.53872953"
                        z3="0.40564862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.06633784"
                        y3="-0.62428715"
                        z3="0.07136964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43624261"
                        y3="-0.26896946"
                        z3="-0.09916219"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73218815"
                        y3="1.93978132"
                        z3="-0.53392706"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.09656541"
                        y3="1.03804338"
                        z3="2.12852701"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.57897882"
                        y3="0.22032328"
                        z3="1.33828913"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17688757"
                        y3="1.55756702"
                        z3="-0.22799909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.95432962"
                        y3="-1.2299658"
                        z3="-0.99382741"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.15329506"
                        y3="1.87661523"
                        z3="-1.11402831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53336381"
                        y3="0.73280525"
                        z3="-1.2221326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.29302847"
                        y3="0.77457107"
                        z3="-2.51336078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.69292675"
                        y3="-2.23081112"
                        z3="0.60362089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.03333199"
                        y3="2.96278784"
                        z3="-0.77809402"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.23230709"
                        y3="-2.14902111"
                        z3="0.25699511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41015933"
                        y3="-0.8731937"
                        z3="-0.10069882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.13929999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11N5O2)]</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="2.74303"
                        y3="-1.00548"
                        z3="1.54507"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.18841"
                        y3="-0.12988"
                        z3="-1.07814"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.12753"
                        y3="-0.17791"
                        z3="0.13234"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.42897"
                        y3="-1.84453"
                        z3="0.38063"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.3885"
                        y3="1.72331"
                        z3="-0.39171"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.75119"
                        y3="1.03562"
                        z3="-0.40682"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.44916"
                        y3="-1.18007"
                        z3="0.03365"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29754"
                        y3="0.4127"
                        z3="1.25478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.65247"
                        y3="-0.03646"
                        z3="0.81611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40855"
                        y3="0.50179"
                        z3="0.01647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63168"
                        y3="-0.21503"
                        z3="-0.69866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.45357"
                        y3="0.86011"
                        z3="-1.42605"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.12113"
                        y3="0.42051"
                        z3="-0.09429"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.12054"
                        y3="-1.53873"
                        z3="0.40565"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.06634"
                        y3="-0.62429"
                        z3="0.07137"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43624"
                        y3="-0.26897"
                        z3="-0.09916"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73219"
                        y3="1.93978"
                        z3="-0.53393"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.09657"
                        y3="1.03804"
                        z3="2.12853"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.57898"
                        y3="0.22032"
                        z3="1.33829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17689"
                        y3="1.55757"
                        z3="-0.2280"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.95433"
                        y3="-1.22997"
                        z3="-0.99383"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.15329"
                        y3="1.87662"
                        z3="-1.11403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53336"
                        y3="0.73281"
                        z3="-1.22213"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.29303"
                        y3="0.77457"
                        z3="-2.51336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.69293"
                        y3="-2.23081"
                        z3="0.60362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.03333"
                        y3="2.96279"
                        z3="-0.77809"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.23231"
                        y3="-2.14902"
                        z3="0.2570"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41016"
                        y3="-0.87319"
                        z3="-0.1007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.13929999999988</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/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;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-9456.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=000258591-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">000258591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000135 0.000042 0.052600 0.015388</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">-5.248635e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1188.9218352214</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="2.743034"
                                 y3="-1.005483"
                                 z3="1.545071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.188409"
                                 y3="-0.129875"
                                 z3="-1.078136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.127533"
                                 y3="-0.177906"
                                 z3="0.13234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.428974"
                                 y3="-1.844527"
                                 z3="0.380631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.388504"
                                 y3="1.723308"
                                 z3="-0.391708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.75119"
                                 y3="1.035619"
                                 z3="-0.406817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.449158"
                                 y3="-1.180073"
                                 z3="0.033653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.297545"
                                 y3="0.4127"
                                 z3="1.254778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.652474"
                                 y3="-0.03646"
                                 z3="0.816105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.408553"
                                 y3="0.501791"
                                 z3="0.016468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.631675"
                                 y3="-0.215034"
                                 z3="-0.698662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.453566"
                                 y3="0.860112"
                                 z3="-1.426049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.121129"
                                 y3="0.420512"
                                 z3="-0.094293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.120542"
                                 y3="-1.53873"
                                 z3="0.405649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.066338"
                                 y3="-0.624287"
                                 z3="0.07137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.436243"
                                 y3="-0.268969"
                                 z3="-0.099162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.732188"
                                 y3="1.939781"
                                 z3="-0.533927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.096565"
                                 y3="1.038043"
                                 z3="2.128527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.578979"
                                 y3="0.220323"
                                 z3="1.338289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176888"
                                 y3="1.557567"
                                 z3="-0.227999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.95433"
                                 y3="-1.229966"
                                 z3="-0.993827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.153295"
                                 y3="1.876615"
                                 z3="-1.114028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.533364"
                                 y3="0.732805"
                                 z3="-1.222133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.293028"
                                 y3="0.774571"
                                 z3="-2.513361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.692927"
                                 y3="-2.230811"
                                 z3="0.603621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.033332"
                                 y3="2.962788"
                                 z3="-0.778094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.232307"
                                 y3="-2.149021"
                                 z3="0.256995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.410159"
                                 y3="-0.873194"
                                 z3="-0.100699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.13929999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.820552 0.000000 3.085699 2.390558 0.000000 4.411980 4.260692 2.293902 0.000000 5.316674 4.086536 2.487491 3.650697 0.000000 7.081731 6.089982 4.099735 3.782592 2.460778 0.000000 7.351360 6.811482 4.686169 3.111817 4.240066 2.364416 0.000000 1.514587 2.397663 2.513491 4.443664 4.244475 6.303659 7.038897 0.000000 1.515743 2.395905 3.593432 5.411087 5.474217 7.580180 8.219278 1.493322 0.000000 2.527715 1.485037 1.454794 3.699917 3.079324 5.204526 6.094402 1.526976 2.442195 0.000000 2.539455 1.494747 3.601521 5.424969 5.390138 7.493731 8.171135 2.447423 1.525398 2.442851 0.000000 3.903065 2.496408 4.713875 6.721863 5.995394 8.269683 9.249410 3.469213 2.544179 3.388415 1.536403 0.000000 4.433140 3.496272 1.403076 2.334678 1.362800 2.719053 3.695135 3.675240 4.881079 2.533410 4.833045 5.748395 0.000000 3.127731 3.085084 1.409993 1.343924 3.589484 4.524266 4.359350 3.221218 4.081781 2.579403 4.129262 5.480148 2.256046 0.000000 5.044518 4.434938 2.239652 1.410979 2.486987 2.413022 2.447070 4.638887 5.796980 3.653209 5.764355 6.852361 1.418615 2.175792 0.000000 6.436569 5.710906 3.572448 2.596481 2.871931 1.376878 1.368849 5.930780 7.151341 4.907086 7.093502 8.079885 2.415608 3.586224 1.425472 0.000000 6.555522 5.365810 3.620292 4.105578 1.368420 1.368222 3.606054 5.552446 6.818506 4.417747 6.720797 7.320972 2.257646 4.450116 2.717386 2.358663 0.000000 2.221338 3.413965 3.056204 4.877886 4.355098 6.373713 7.221844 1.093108 2.301708 2.285108 3.452501 4.268738 3.959271 3.810988 4.932038 6.105968 5.587365 0.000000 2.217217 3.417100 4.629068 6.424657 6.392394 8.549960 9.228783 2.291053 1.094086 3.446453 2.288250 2.840180 5.880782 5.103879 6.817528 8.157785 7.740471 2.730480 0.000000 3.487953 2.143214 2.059820 4.328417 2.575948 4.958867 6.262230 2.182938 3.124036 1.108195 3.064248 3.557863 2.567422 3.416415 3.920284 4.963246 3.939614 2.582426 3.976896 0.000000 2.821991 2.082255 4.125465 5.589882 6.134350 8.053105 8.466216 3.240295 2.188933 3.240472 1.105131 2.191912 5.412349 4.319543 6.144098 7.506298 7.414063 4.283019 2.816432 4.008867 0.000000 4.167269 2.808570 4.688417 6.873327 5.590777 7.980495 9.201234 3.346356 2.763348 3.271356 2.195361 1.104897 5.565936 5.678000 6.807607 7.952017 6.910165 3.930331 2.989710 3.121832 3.115266 0.000000 4.297093 3.457409 5.646858 7.595107 7.041517 9.325201 10.241428 4.087552 2.878182 4.312953 2.188342 1.106233 6.756614 6.306837 7.827536 9.094969 8.381513 4.809541 2.780153 4.543943 2.529415 1.795711 0.000000 4.694885 2.703204 5.025763 6.926483 6.138511 8.319562 9.313095 4.279226 3.486176 3.846380 2.170216 1.102423 5.940568 5.775083 7.005653 8.164494 7.391179 5.142080 3.901816 3.942878 2.538084 1.786661 1.790935 0.000000 2.567235 3.078751 2.180870 2.168272 4.578001 5.607203 5.279200 3.160214 3.690426 2.885131 3.794145 5.274066 3.287461 1.086232 3.236936 4.625232 5.515366 3.870522 4.652870 3.908659 3.766999 5.638742 5.962066 5.631041 0.000000 7.383134 6.076279 4.547957 5.198739 2.095487 2.089772 4.452729 6.249301 7.499131 5.139862 7.384252 7.803508 3.253809 5.490834 3.811007 3.326791 1.094006 6.202333 8.363460 4.472494 8.151880 7.276004 8.863311 7.840599 6.539695 0.000000 7.184859 6.861860 4.786339 2.822530 4.847985 3.288473 1.017726 7.084981 8.182010 6.237304 8.154496 9.345154 4.050350 4.159467 2.655314 2.072477 4.426535 7.329027 9.188131 6.575211 8.332481 9.402328 10.288881 9.428871 4.938094 5.351592 0.000000 8.318691 7.697152 5.586033 4.126136 4.795854 2.547441 1.017717 7.930923 9.147238 6.956949 9.085455 10.102177 4.479899 5.355313 3.357484 2.064324 3.907946 8.060594 10.151322 7.022392 9.413746 10.002397 11.117443 10.133504 6.291808 4.563215 1.772855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11N5O2</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="2.628166"
                                 y3="-1.622273"
                                 z3="0.930126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.077664"
                                 y3="0.337225"
                                 z3="-1.02252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.02038"
                                 y3="-0.221309"
                                 z3="0.059326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.559607"
                                 y3="-1.805601"
                                 z3="-0.446288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.469306"
                                 y3="1.731701"
                                 z3="0.452003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.841879"
                                 y3="1.150442"
                                 z3="0.154579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.570849"
                                 y3="-1.020986"
                                 z3="-0.431908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.202593"
                                 y3="-0.218292"
                                 z3="1.306553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.549295"
                                 y3="-0.440585"
                                 z3="0.700755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.310854"
                                 y3="0.423791"
                                 z3="0.246276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.520789"
                                 y3="0.075025"
                                 z3="-0.734575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.355944"
                                 y3="1.35202"
                                 z3="-0.914402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.220107"
                                 y3="0.429903"
                                 z3="0.135077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.246746"
                                 y3="-1.558293"
                                 z3="-0.300114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.180006"
                                 y3="-0.568103"
                                 z3="-0.173223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.545106"
                                 y3="-0.15808"
                                 z3="-0.154434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.810133"
                                 y3="2.004521"
                                 z3="0.434008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.013758"
                                 y3="-0.045688"
                                 z3="2.369301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.481221"
                                 y3="-0.454307"
                                 z3="1.273774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.093909"
                                 y3="1.480469"
                                 z3="0.500171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.827502"
                                 y3="-0.705614"
                                 z3="-1.45419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.071692"
                                 y3="2.126291"
                                 z3="-0.179212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.434433"
                                 y3="1.134586"
                                 z3="-0.798919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.190517"
                                 y3="1.761993"
                                 z3="-1.924299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.557125"
                                 y3="-2.275492"
                                 z3="-0.439104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.09703"
                                 y3="3.032544"
                                 z3="0.674231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.367511"
                                 y3="-1.990356"
                                 z3="-0.665876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.527682"
                                 y3="-0.675213"
                                 z3="-0.406228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.13929999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2354882 0.2608881 0.2359939</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= 7750 NPrTT= 40293 LenC2= 6956 LenP2D= 23346.</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= 192 RedAO= T EigKep= 1.63D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">-810.616267684168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.609972618250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006295065918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.762216991495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152244373245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.774519353826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012302362331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.802278550034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027759196208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805514762019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003236211986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805830106742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315344722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805850842334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020735592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805853690243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002847910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897259756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043569513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897386838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897474725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897575219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897582347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897582937</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">-810.805897583013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.805897583040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-810.805897583</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">8.072618821844e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.270409681981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463420066992e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   939524096 MDV=   767739623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739623 LenY=   767702318</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523620 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=175255524.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.19D-15 1.15D-09 XBig12= 3.97D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 1.80D+02 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 7.66D-01 9.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 5.50D-04 2.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 1.27D-07 2.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 1.23D-11 3.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 2.15D-15 6.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 87 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 145.72 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">211.726 -1.456 138.020 -1.179 11.009 87.405</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">371.360 2.257 293.973 4.494 38.241 145.657</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">PT1574.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T00:56:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.80069 -18.78431 -14.06822 -14.02295 -14.00419 -14.00201 -13.99471 -10.01555 -9.99350 -9.98591 -9.98443 -9.97911 -9.97523 -9.96710 -9.95981 -9.93556 -9.90905 -1.00591 -0.96242 -0.94096 -0.90106 -0.86068 -0.82754 -0.79125 -0.72658 -0.70173 -0.69102 -0.63650 -0.60788 -0.59330 -0.59093 -0.55607 -0.53843 -0.51495 -0.50117 -0.49100 -0.46077 -0.45762 -0.44391 -0.42910 -0.42704 -0.41054 -0.40457 -0.39809 -0.38605 -0.37669 -0.36580 -0.35204 -0.34580 -0.33579 -0.31829 -0.31244 -0.30102 -0.26203 -0.25771 -0.24326 -0.23795 -0.23144 -0.22579 -0.20185 -0.19674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.06003 -0.03732 -0.01507 -0.00051 0.01127 0.05202 0.06415 0.06839 0.08572 0.09629 0.09825 0.10360 0.10541 0.11156 0.12144 0.12432 0.13817 0.14254 0.15400 0.15596 0.16302 0.17006 0.17803 0.18615 0.19291 0.20097 0.22496 0.22802 0.24151 0.24754 0.25211 0.26370 0.26667 0.26952 0.27616 0.28566 0.28984 0.29733 0.30489 0.31120 0.31735 0.32677 0.32935 0.33517 0.34105 0.34555 0.35894 0.36552 0.37854 0.38920 0.39632 0.39814 0.41025 0.41930 0.43408 0.43522 0.45157 0.45691 0.47010 0.49238 0.51257 0.51544 0.52417 0.54486 0.55471 0.57677 0.58182 0.60721 0.61004 0.63317 0.65280 0.66330 0.67722 0.68537 0.69952 0.71360 0.74473 0.77366 0.78679 0.81302 0.82608 0.83223 0.84336 0.86441 0.87823 0.90287 0.91920 0.92818 0.95218 0.96156 0.98111 0.99437 1.02806 1.03776 1.05253 1.06086 1.08542 1.09637 1.10299 1.11567 1.16158 1.16990 1.18112 1.23035 1.24499 1.27491 1.32067 1.39193 1.40511 1.45648 1.47772 1.53821 1.62039 1.78738 22.33408 22.38903 22.46396 22.49848 22.50197 22.52362 22.57598 22.59808 22.61584 22.70902 31.45105 31.47096 31.52145 31.54624 31.56665 41.46956 41.53893</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.280747 -0.259303 -0.167647 -0.089478 -0.052411 -0.064279 -0.610742 -0.177875 -0.117742 -0.073937 -0.043213 -0.682144 0.154657 -0.181797 -0.096265 0.165086 -0.363718 0.269591 0.256158 0.266413 0.250589 0.221997 0.212692 0.250974 0.294863 0.242222 0.344233 0.331824</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.280747 -0.259303 -0.167647 -0.089478 -0.052411 -0.064279 0.065316 0.091716 0.138416 0.192476 0.207375 0.003518 0.154657 0.113066 -0.096265 0.165086 -0.121496</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37854430e+00 5.71600524e-02 3.98985003e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11725915e+02 -1.45566687e+00 1.38019992e+02 -1.17913416e+00 1.10092398e+01 8.74051665e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0006 -0.0003 0.0007 3.0051 8.3832 13.0554 37.0474 53.5625 67.8821</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">36.1261 53.4960 67.8190 126.6133 144.6639 171.5718 206.2596 213.3986 240.0100 271.0593 275.3694 329.0364 353.1262 433.6867 458.5101 509.3172 512.6894 547.1030 548.2788 564.1559 620.5587 646.9169 661.3167 668.2110 695.2198 738.3266 768.1881 790.3384 797.0915 804.7255 820.5323 846.6380 852.1575 877.6619 908.4689 927.9429 952.5658 961.4815 1014.2455 1029.3149 1044.2655 1045.4862 1104.0167 1107.0072 1129.1453 1186.9585 1187.6643 1221.8788 1259.2150 1263.4294 1281.4336 1290.7149 1308.9013 1316.1513 1317.5383 1360.5760 1368.9650 1384.6713 1389.8003 1396.7479 1431.7548 1463.0883 1464.0069 1475.6055 1545.3103 1579.0305 1633.1182 2987.0192 3002.2398 3034.4245 3082.5986 3105.5654 3146.4762 3165.8611 3166.2661 3258.0784 3540.9208 3696.2922</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.4367 4.4667 4.9280 5.1611 5.9042 5.8781 3.2869 1.3099 3.1878 4.7492 3.6040 7.3142 3.9750 5.4905 4.3906 8.4560 1.2357 1.7389 1.6483 4.0574 8.6259 4.8817 5.3381 7.7402 6.2036 5.0937 5.9428 6.0280 7.2417 4.0667 2.8255 1.5735 6.2467 2.7619 3.0636 1.4286 1.8788 2.2894 2.3078 1.3902 2.6370 2.3189 2.0520 1.7182 4.5601 1.9572 1.3267 2.2173 1.2327 2.0717 2.1736 1.8135 3.8349 1.5618 6.0198 2.2370 3.0445 3.2226 1.2733 1.6468 3.1341 1.0576 4.1520 1.0481 8.1421 1.8619 2.7798 1.0368 1.0844 1.0868 1.0992 1.0995 1.0893 1.0921 1.0988 1.0994 1.0442 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0042 0.0075 0.0134 0.0487 0.0728 0.1019 0.0824 0.0351 0.1082 0.2056 0.1610 0.4666 0.2920 0.6084 0.5438 1.2924 0.1914 0.3067 0.2919 0.7608 1.9571 1.2037 1.3755 2.0362 1.7666 1.6360 2.0662 2.2184 2.7109 1.5516 1.1208 0.6645 2.6726 1.2535 1.4897 0.7248 1.0044 1.2470 1.3987 0.8678 1.6943 1.4934 1.4736 1.2406 3.4255 1.6246 1.1026 1.9504 1.1516 1.9484 2.1029 1.7800 3.8709 1.5940 6.1568 2.4399 3.3617 3.6404 1.4491 1.8929 3.7853 1.3339 5.2432 1.3446 11.4557 2.7351 4.3681 5.4501 5.7590 5.8961 6.1539 6.2477 6.3540 6.4492 6.4903 6.8762 7.7139 8.9001</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.2819 3.7460 6.6008 6.2365 2.2514 0.5435 0.2872 1.8511 0.2836 6.6584 7.2293 2.9346 6.5764 7.2332 8.3550 4.8265 270.7087 2.1571 3.2425 0.2477 3.4466 42.3078 8.4146 1.2264 11.2285 23.1405 19.8213 19.2065 19.9590 18.4736 21.4449 7.9985 3.8828 2.2963 108.4225 11.4524 54.0627 0.7869 39.9024 3.9879 112.0700 6.8097 11.4962 9.9963 8.8807 54.1599 4.8906 77.2944 2.2154 41.9688 74.3446 33.7745 24.7939 9.1123 11.8603 75.4789 3.3246 11.6279 24.0528 8.9039 103.7697 10.2467 39.6370 12.6282 70.4369 35.9451 610.8958 17.7394 8.2938 13.5561 36.7282 16.8445 9.1776 17.3599 13.8188 6.3038 123.4064 49.4832</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.11 0.09 0.16 0.08 -0.05 -0.06 0.01 0.06 -0.15 0.03 0.04 -0.16 -0.03 -0.01 0.05 -0.03 -0.06 0.16 0.00 -0.05 0.07 -0.08 0.14 0.00 -0.05 0.04 0.11 0.00 0.07 -0.12 0.06 -0.10 0.05 0.13 -0.16 -0.03 -0.01 0.02 -0.05 0.03 0.07 -0.21 0.01 0.01 -0.06 -0.01 -0.04 0.06 -0.04 -0.05 0.15 -0.15 0.25 -0.03 -0.09 0.06 0.16 -0.01 0.09 -0.22 0.06 -0.19 0.15 0.13 -0.07 -0.12 0.11 -0.21 0.05 0.20 -0.26 -0.08 0.04 0.10 -0.28 -0.06 -0.07 0.23 0.02 -0.03 0.00 -0.01 -0.09 0.16 -0.01 -0.04 -0.08 0.07 -0.04 -0.04 0.00 -0.01 -0.14 -0.04 -0.02 0.02 0.04 0.02 -0.16 0.02 0.02 0.04 -0.04 -0.02 0.25 -0.06 -0.07 -0.04 -0.02 -0.02 0.04 0.00 -0.04 -0.08 0.07 0.06 0.07 -0.02 0.14 0.24 0.01 0.00 -0.11 -0.03 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 0.00 0.09 0.04 0.03 -0.09 -0.14 -0.12 -0.05 -0.06 -0.02 0.11 0.01 -0.04 -0.08 0.19 0.14 0.04 -0.15 0.07 0.26 -0.01 0.22 0.34 0.06 0.20 0.25 -0.04 -0.04 -0.06 0.07 0.05 -0.14 -0.07 -0.03 0.30 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                        z3="-2.513361"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.692927"
                        y3="-2.230811"
                        z3="0.603621"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.033332"
                        y3="2.962788"
                        z3="-0.778094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.232307"
                        y3="-2.149021"
                        z3="0.256995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.410159"
                        y3="-0.873194"
                        z3="-0.100699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.13929999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11N5O2/c1-4-6-7(17-6)10(16-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,14,11,15,9,8,16,13,10,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:28OONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s1s8;s2s3s8;s2s9;s11;s3s5;s3s4;s4s13;s6s7s15;s5s6;s8;s9;s10;s11;s12;s12;s12;s14;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
