<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279241</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-Mar-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="1.57332"
                        y3="-2.53324"
                        z3="0.03046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.24872"
                        y3="1.71242"
                        z3="0.23827"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.43759"
                        y3="1.27039"
                        z3="-0.03197"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.11947"
                        y3="-1.57732"
                        z3="-0.14974"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9894"
                        y3="1.5296"
                        z3="-0.15534"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.41269"
                        y3="-0.41804"
                        z3="-0.0340"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15746"
                        y3="0.63194"
                        z3="-0.46229"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01501"
                        y3="-0.70272"
                        z3="0.33411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61443"
                        y3="0.38772"
                        z3="-0.36637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42664"
                        y3="-1.00458"
                        z3="0.29481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34401"
                        y3="-1.34726"
                        z3="0.0728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.88162"
                        y3="1.06638"
                        z3="0.15391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27713"
                        y3="1.00976"
                        z3="0.04666"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.12193"
                        y3="0.41181"
                        z3="-1.5700"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.07376"
                        y3="-0.48176"
                        z3="1.43898"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.69708"
                        y3="0.2365"
                        z3="-1.47687"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.51937"
                        y3="-0.91665"
                        z3="1.39897"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2315"
                        y3="-1.68904"
                        z3="-0.05099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.55571"
                        y3="2.19262"
                        z3="-0.46923"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9945"
                        y3="-2.53753"
                        z3="0.19763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.79858"
                        y3="2.4676"
                        z3="0.20324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.75863"
                        y3="0.41926"
                        z3="0.03807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79536"
                        y3="1.32072"
                        z3="1.21995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.09504"
                        y3="1.9998"
                        z3="-0.37983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37096"
                        y3="-0.7835"
                        z3="-0.13014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C7H12N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</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/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/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-5067.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=000279241.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">000279241</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 13 7 9 19 8 10 20 7 13 21 11 13 25 8 14 11 15 10 12 16 17 18 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2087 1.2143 1.4938 1.5086 1.0275 1.4896 1.4948 1.0287 1.4884 1.4033 1.0222 1.4202 1.4365 1.0301 1.5607 1.1299 1.5266 1.1283 1.5527 1.5287 1.1238 1.1115 1.1117 1.0961 1.0993 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 9 8 8 10 7 7 13 11 11 13 3 3 3 5 5 8 4 4 4 7 7 11 3 3 3 10 10 12 4 4 4 9 9 17 1 1 6 9 9 9 22 22 23 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 19 19 10 20 20 13 21 21 13 25 25 5 8 14 8 14 14 7 11 15 11 15 15 10 12 16 12 16 16 9 17 18 17 18 18 6 8 8 22 23 24 23 24 24 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.7673 111.0721 109.9472 109.0764 110.3826 111.3121 120.8869 118.8123 117.4353 125.1071 118.354 116.4655 110.0682 107.26 113.1171 109.8884 107.1838 109.3156 105.5857 110.8887 113.2319 110.7903 109.1151 107.2565 109.6282 108.1462 110.802 110.6955 107.9997 109.5778 108.8264 113.4962 107.741 109.9969 109.3944 107.2957 119.7754 126.0966 113.9852 111.4189 111.5732 111.9427 107.5698 107.1868 106.8828 122.8603 120.5662 116.5326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 9 9 19 19 19 7 7 7 19 19 19 10 10 10 20 20 20 8 8 8 20 20 20 13 13 13 21 21 21 7 7 21 21 13 13 25 25 11 11 25 25 3 3 3 5 5 5 14 14 14 4 4 7 7 15 15 3 3 3 12 12 12 16 16 16 3 3 3 10 10 10 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 8 14 5 8 14 10 12 16 10 12 16 7 11 15 7 11 15 9 17 18 9 17 18 3 8 14 3 8 14 2 6 2 6 1 8 1 8 2 5 2 5 4 11 15 4 11 15 4 11 15 1 6 1 6 1 6 4 17 18 4 17 18 4 17 18 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">178.6261 -61.8516 58.7619 56.1382 175.6606 -63.726 56.7156 177.4945 -62.3913 179.856 -59.3651 60.7491 -67.8289 172.1131 51.4921 169.5729 49.515 -71.1061 63.1534 -59.6789 -178.3287 -174.808 62.3597 -56.2901 154.4204 36.5104 -82.1789 -5.9291 -123.8391 117.4716 176.537 -1.1453 -22.8526 159.4651 -177.7978 -1.8786 -1.0321 174.887 163.7911 -18.47 -13.0295 164.7095 66.2414 -173.636 -55.7696 -174.1211 -53.9985 63.8679 -56.7524 63.3702 -178.7633 -29.5247 154.8595 -146.4294 37.9548 94.5763 -81.0395 -55.8483 69.0639 -173.3214 -175.0703 -50.1581 67.4566 64.9708 -170.117 -52.5024 -173.7196 -53.4686 66.2649 -53.6075 66.6435 -173.623 65.4018 -174.3472 -54.6136</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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 4944 LenP2D= 17279.</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= 154 RedAO= T EigKep= 1.48D-03 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 150</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="69">0.00211 0.00348 0.00571 0.00635 0.00835 0.00944 0.01038 0.01332 0.01372 0.02022 0.02571 0.02741 0.03927 0.04209 0.04562 0.04595 0.04798 0.05346 0.05558 0.05590 0.05692 0.05782 0.06007 0.06282 0.06466 0.08227 0.08641 0.09375 0.11259 0.13313 0.14446 0.15316 0.15841 0.15958 0.15996 0.16019 0.16226 0.17560 0.19605 0.20115 0.22257 0.24169 0.24438 0.25722 0.27457 0.29034 0.29415 0.30054 0.30283 0.30645 0.31036 0.31398 0.31539 0.32424 0.32524 0.33033 0.33485 0.33794 0.34115 0.34463 0.38081 0.40957 0.42855 0.43013 0.43039 0.43288 0.44140 0.83362 0.99031</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79681492D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00039682 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000233 0.00000232</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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="149">2.37944 2.38212 2.78726 2.83596 1.95165 2.75020 2.78281 1.93781 2.78593 2.61041 1.92821 2.64989 2.71003 1.93645 2.91792 2.11575 2.88668 2.12205 2.92671 2.90257 2.11028 2.11297 2.08639 2.08795 2.08696 2.09098 1.96505 1.94727 1.91963 1.94359 1.98943 2.05324 2.12845 2.10952 2.04066 2.21502 2.05435 2.00625 1.93261 1.88677 1.96237 1.88641 1.91586 1.87721 1.89336 1.95914 1.97670 1.92205 1.84120 1.86772 1.90373 1.90350 1.93013 1.95236 1.85953 1.91451 1.90751 1.96968 1.90664 1.88620 1.89947 1.89316 2.13957 2.15980 1.98298 1.93082 1.92719 1.94270 1.89877 1.87673 1.88601 2.18411 2.10995 1.98912 -3.08550 -1.02211 1.04744 1.02941 3.09281 -1.12083 0.97750 3.11441 -1.06201 -3.12226 -0.98534 1.12142 -1.10862 3.04669 0.92916 2.80105 0.67317 -1.44436 1.06031 -1.03893 3.13681 -2.88011 1.30384 -0.80361 2.86153 0.79792 -1.24476 -0.38572 -2.44933 1.79118 2.95717 -0.18520 -0.08272 3.05809 -3.08651 0.01289 -0.08412 3.01528 2.87450 -0.26636 -0.13119 3.01114 1.05968 -3.07312 -1.06344 -3.13082 -0.98043 1.02925 -1.06333 1.08706 3.09674 -0.45218 2.73217 -2.56362 0.62072 1.72672 -1.37212 -0.95569 1.19397 -3.03663 -3.06295 -0.91329 1.13930 1.12819 -3.00534 -0.95275 3.14066 -1.03956 1.05518 -1.03514 1.06783 -3.12061 1.02436 3.12733 -1.06112</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00016 0.00018 0.00002 0.00001 0.00000 0.00006 0.00010 0.00003 0.00003 -0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00028 0.00034 0.00014 -0.00003 0.00002 0.00010 0.00025 0.00011 -0.00026 -0.00014 -0.00002 -0.00011 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00006 -0.00012 -0.00004 -0.00030 -0.00038 -0.00041 -0.00007 0.00000 0.00005 -0.00018 -0.00005 0.00010 0.00000 0.00003 -0.00009 0.00005 0.00012 -0.00012 0.00001 0.00007 -0.00001 -0.00001 0.00007 -0.00013 0.00008 -0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00010 -0.00004 -0.00008 0.00009 -0.00004 0.00017 -0.00004 -0.00013 0.00018 -0.00005 -0.00009 -0.00008 0.00005 0.00003 0.00015 -0.00004 -0.00004 0.00007 0.00012 0.00021 0.00003 0.00031 0.00040 0.00022 -0.00009 -0.00005 -0.00008 -0.00032 -0.00028 -0.00031 -0.00031 -0.00035 -0.00022 0.00102 0.00097 0.00110 0.00033 0.00030 0.00017 -0.00103 -0.00106 -0.00119 0.00034 0.00027 0.00032 0.00049 0.00042 0.00047 0.00018 -0.00009 0.00002 -0.00024 0.00061 0.00111 -0.00039 0.00011 -0.00090 -0.00065 0.00008 0.00033 0.00012 0.00022 0.00010 0.00017 0.00027 0.00014 0.00028 0.00037 0.00025 -0.00032 -0.00083 -0.00038 -0.00089 -0.00039 -0.00090 -0.00026 -0.00031 -0.00008 -0.00027 -0.00032 -0.00009 -0.00024 -0.00029 -0.00006 0.00046 0.00043 0.00051 0.00054 0.00051 0.00059 0.00048 0.00045 0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00019 0.00023 0.00003 0.00020 0.00000 0.00001 -0.00005 -0.00004 -0.00002 0.00002 0.00005 -0.00013 0.00003 -0.00006 0.00009 -0.00001 -0.00007 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00013 -0.00010 0.00003 -0.00014 -0.00011 0.00010 -0.00001 0.00011 -0.00007 -0.00004 -0.00014 0.00008 0.00006 0.00008 -0.00004 -0.00004 0.00008 -0.00002 -0.00006 0.00003 0.00004 0.00006 -0.00001 -0.00011 -0.00001 0.00005 -0.00011 0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00016 0.00020 0.00006 0.00004 0.00003 -0.00003 -0.00002 -0.00008 -0.00007 -0.00004 0.00011 -0.00004 -0.00020 -0.00019 0.00000 -0.00015 -0.00015 0.00018 0.00022 0.00027 0.00014 0.00017 0.00022 0.00020 0.00006 0.00020 0.00040 0.00027 0.00040 -0.00028 -0.00028 -0.00022 -0.00043 -0.00043 -0.00037 0.00045 0.00056 0.00053 -0.00207 -0.00195 -0.00199 -0.00053 -0.00091 0.00188 0.00150 0.00046 0.00001 0.00018 -0.00027 0.00026 0.00062 0.00053 0.00089 0.00006 0.00011 0.00007 0.00007 0.00012 0.00009 0.00012 0.00017 0.00013 -0.00062 -0.00017 -0.00075 -0.00030 -0.00074 -0.00029 0.00006 -0.00003 0.00001 0.00000 -0.00009 -0.00006 0.00008 0.00000 0.00003 -0.00055 -0.00053 -0.00058 -0.00049 -0.00047 -0.00052 -0.00064 -0.00062 -0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00028 0.00034 0.00013 0.00001 0.00001 0.00030 0.00048 0.00014 -0.00006 -0.00014 0.00000 -0.00016 -0.00019 -0.00001 0.00002 0.00006 -0.00013 0.00008 -0.00007 0.00014 0.00000 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 -0.00007 -0.00014 -0.00005 -0.00030 -0.00039 -0.00055 -0.00017 0.00005 -0.00008 -0.00029 0.00005 0.00009 0.00011 -0.00004 -0.00013 -0.00009 0.00019 -0.00005 0.00009 0.00003 -0.00005 0.00008 0.00005 -0.00019 0.00012 -0.00001 0.00006 0.00000 -0.00016 -0.00001 -0.00005 -0.00015 -0.00007 0.00011 -0.00002 0.00017 -0.00010 -0.00029 0.00039 0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00006 -0.00011 -0.00008 0.00019 0.00008 0.00001 -0.00016 0.00031 0.00024 0.00007 0.00010 0.00017 0.00019 -0.00018 -0.00011 -0.00009 -0.00011 -0.00029 -0.00002 0.00142 0.00124 0.00151 0.00004 0.00003 -0.00005 -0.00147 -0.00148 -0.00156 0.00079 0.00083 0.00085 -0.00157 -0.00153 -0.00152 -0.00036 -0.00100 0.00190 0.00127 0.00107 0.00112 -0.00022 -0.00017 -0.00064 -0.00003 0.00061 0.00122 0.00018 0.00033 0.00017 0.00025 0.00039 0.00023 0.00039 0.00054 0.00038 -0.00094 -0.00100 -0.00113 -0.00119 -0.00113 -0.00118 -0.00020 -0.00034 -0.00008 -0.00027 -0.00041 -0.00015 -0.00015 -0.00029 -0.00003 -0.00009 -0.00010 -0.00008 0.00005 0.00005 0.00007 -0.00016 -0.00016 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.37972 2.38246 2.78739 2.83596 1.95166 2.75050 2.78329 1.93794 2.78587 2.61027 1.92820 2.64972 2.70984 1.93644 2.91794 2.11581 2.88655 2.12212 2.92663 2.90271 2.11028 2.11289 2.08638 2.08792 2.08693 2.09094 1.96498 1.94712 1.91958 1.94329 1.98904 2.05269 2.12828 2.10956 2.04057 2.21473 2.05440 2.00634 1.93273 1.88673 1.96224 1.88632 1.91605 1.87715 1.89345 1.95917 1.97665 1.92213 1.84125 1.86753 1.90384 1.90349 1.93020 1.95236 1.85937 1.91450 1.90746 1.96954 1.90657 1.88631 1.89945 1.89333 2.13948 2.15951 1.98337 1.93082 1.92714 1.94266 1.89879 1.87673 1.88607 2.18400 2.10987 1.98931 -3.08543 -1.02210 1.04727 1.02973 3.09305 -1.12076 0.97760 3.11458 -1.06182 -3.12244 -0.98545 1.12133 -1.10873 3.04640 0.92914 2.80247 0.67441 -1.44285 1.06036 -1.03890 3.13676 -2.88158 1.30235 -0.80517 2.86232 0.79875 -1.24391 -0.38729 -2.45086 1.78966 2.95680 -0.18621 -0.08082 3.05936 -3.08544 0.01401 -0.08434 3.01512 2.87385 -0.26639 -0.13058 3.01237 1.05986 -3.07279 -1.06327 -3.13058 -0.98004 1.02948 -1.06293 1.08760 3.09712 -0.45312 2.73117 -2.56475 0.61953 1.72559 -1.37330 -0.95589 1.19363 -3.03671 -3.06322 -0.91370 1.13915 1.12804 -3.00563 -0.95278 3.14056 -1.03966 1.05510 -1.03509 1.06788 -3.12055 1.02420 3.12716 -1.06126</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">0.000175 0.000026 0.002426 0.000397</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">-2.732204e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 13 7 9 19 8 10 20 7 13 21 11 13 25 8 14 11 15 10 12 16 17 18 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2591 1.2606 1.475 1.5007 1.0328 1.4553 1.4726 1.0254 1.4743 1.3814 1.0204 1.4023 1.4341 1.0247 1.5441 1.1196 1.5276 1.1229 1.5487 1.536 1.1167 1.1181 1.1041 1.1049 1.1044 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 9 8 8 10 7 7 13 11 11 13 3 3 3 5 5 8 4 4 4 7 7 11 3 3 3 10 10 12 4 4 4 9 9 17 1 1 6 9 9 9 22 22 23 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 19 19 10 20 20 13 21 21 13 25 25 5 8 14 8 14 14 7 11 15 11 15 15 10 12 16 12 16 16 9 17 18 17 18 18 6 8 8 22 23 24 23 24 24 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.5892 111.5701 109.9868 111.3596 113.9859 117.6418 121.9513 120.8663 116.921 126.9113 117.7053 114.9499 110.7305 108.1042 112.4355 108.0836 109.7708 107.5561 108.4815 112.2503 113.2564 110.1251 105.4929 107.0124 109.0754 109.0626 110.5885 111.8621 106.5434 109.6935 109.2924 112.8546 109.2423 108.0711 108.8316 108.4698 122.5886 123.7475 113.6165 110.6276 110.42 111.3086 108.7913 107.5287 108.0604 125.1404 120.8911 113.9684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 9 9 19 19 19 7 7 7 19 19 19 10 10 10 20 20 20 8 8 8 20 20 20 13 13 13 21 21 21 7 7 21 21 13 13 25 25 11 11 25 25 3 3 3 5 5 5 14 14 14 4 4 7 7 15 15 3 3 3 12 12 12 16 16 16 3 3 3 10 10 10 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 8 14 5 8 14 10 12 16 10 12 16 7 11 15 7 11 15 9 17 18 9 17 18 3 8 14 3 8 14 2 6 2 6 1 8 1 8 2 5 2 5 4 11 15 4 11 15 4 11 15 1 6 1 6 1 6 4 17 18 4 17 18 4 17 18 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-176.7863 -58.5626 60.0137 58.9811 177.2048 -64.2189 56.0066 178.4428 -60.8487 -178.892 -56.4558 64.2526 -63.5193 174.5624 53.2369 160.4881 38.5698 -82.7557 60.7514 -59.5262 179.7258 -165.018 74.7043 -46.0437 163.9536 45.7173 -71.3194 -22.1002 -140.3365 102.6268 169.4332 -10.6114 -4.7396 175.2157 -176.844 0.7387 -4.8197 172.7631 164.6964 -15.261 -7.5167 172.5259 60.7151 -176.0766 -60.9304 -179.383 -56.1747 58.9714 -60.9243 62.284 177.4302 -25.9079 156.5415 -146.8848 35.5646 98.9338 -78.6168 -54.7571 68.4092 -173.986 -175.4942 -52.3279 65.2768 64.6405 -172.1932 -54.5884 179.9464 -59.5623 60.4574 -59.309 61.1823 -178.798 58.6913 179.1826</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="1.573322"
                                 y3="-2.533241"
                                 z3="0.030455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.248719"
                                 y3="1.712422"
                                 z3="0.238272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.437593"
                                 y3="1.270393"
                                 z3="-0.031966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.119468"
                                 y3="-1.577317"
                                 z3="-0.149736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.989404"
                                 y3="1.529602"
                                 z3="-0.155339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.412685"
                                 y3="-0.418044"
                                 z3="-0.034001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.157462"
                                 y3="0.631941"
                                 z3="-0.462288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.015013"
                                 y3="-0.702718"
                                 z3="0.334107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.614431"
                                 y3="0.387722"
                                 z3="-0.366365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.426643"
                                 y3="-1.004581"
                                 z3="0.294806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.344007"
                                 y3="-1.34726"
                                 z3="0.072796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.88162"
                                 y3="1.066379"
                                 z3="0.153914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.277134"
                                 y3="1.00976"
                                 z3="0.046662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.121931"
                                 y3="0.411814"
                                 z3="-1.569995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.073764"
                                 y3="-0.481762"
                                 z3="1.438981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.697075"
                                 y3="0.236499"
                                 z3="-1.476868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.51937"
                                 y3="-0.916651"
                                 z3="1.398966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.231499"
                                 y3="-1.689037"
                                 z3="-0.050994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.555712"
                                 y3="2.192623"
                                 z3="-0.469234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.994501"
                                 y3="-2.537526"
                                 z3="0.197632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.798582"
                                 y3="2.467603"
                                 z3="0.203235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.758628"
                                 y3="0.41926"
                                 z3="0.038071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.795362"
                                 y3="1.320722"
                                 z3="1.219952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.095041"
                                 y3="1.999799"
                                 z3="-0.379825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.37096"
                                 y3="-0.7835"
                                 z3="-0.130139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3968988 0.5737102 0.4194639</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   N  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <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>
                     </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="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13244 0.85923 0.97367 0.83379 1.30589 1.08927 1.01641 0.42179 0.19722 0.35313 1.13243 0.85927 0.97145 0.82585 1.13799 1.22280 1.05687 0.28289 0.35717 0.37028 1.15947 0.83083 0.83931 0.81430 0.88686 0.92324 1.20391 0.10697 0.14444 0.44361 1.15945 0.83086 0.83832 0.81786 0.88167 0.93309 1.20364 0.08305 0.13625 0.44720 1.15916 0.83117 0.82105 0.72357 0.94382 0.98352 1.18314 0.09519 0.21250 0.44296 1.15922 0.83106 0.83168 0.72539 0.98723 0.95910 1.15997 0.19700 0.08127 0.48427 1.17446 0.81411 0.73821 0.56017 0.76941 0.83350 0.93267 0.00965 0.06066 0.20422 1.17433 0.81404 0.73166 0.58186 0.83789 0.86041 0.91261 0.05198 0.01669 0.17388 1.17440 0.81415 0.73366 0.54160 0.81457 0.84185 0.91599 0.00449 0.02554 0.15966 1.17435 0.81419 0.73335 0.63070 0.82480 0.88119 0.91794 0.09894 0.14256 0.21643 1.17452 0.81396 0.79458 0.23142 0.90109 0.86733 0.72851 0.15915 0.05406 0.14468 1.17420 0.81429 0.72485 0.70094 0.88958 0.91370 0.92539 0.17116 0.20981 0.22088 1.17444 0.81442 0.79246 0.13846 0.87708 0.85203 0.78747 0.11190 0.14739 0.15046 0.50538 0.24039 0.50114 0.23278 0.51040 0.26971 0.51211 0.28803 0.51237 0.26799 0.50751 0.23294 0.50113 0.21087 0.48751 0.18154 0.51267 0.26718 0.50977 0.25287 0.51456 0.26784 0.47989 0.16398</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8098 1.0851 0.0280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9308</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.9015 -82.7930 -77.3769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3864 -0.9549 -4.5536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1223 -2.7692 2.6469 -5.3864 -0.9549 -4.5536</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.1108 25.5388 1.0484 -30.9908 -38.0495 -9.7796 10.4277 -1.7880 1.5091 4.9363</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2305.1995 -906.6541 -136.6806 -112.4338 -29.7413 43.8910 1.8029 -8.5441 10.9282 -599.2096 -410.6586 -178.1718 -10.2985 -0.8161 2.6033</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.533979"
                                 y3="-2.581147"
                                 z3="-0.027413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.298314"
                                 y3="1.735072"
                                 z3="0.195799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.439972"
                                 y3="1.248757"
                                 z3="-0.026156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.124574"
                                 y3="-1.570202"
                                 z3="-0.067391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.973995"
                                 y3="1.495232"
                                 z3="-0.008538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.375471"
                                 y3="-0.403384"
                                 z3="-0.082093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.154558"
                                 y3="0.636178"
                                 z3="-0.410794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.022143"
                                 y3="-0.709455"
                                 z3="0.334837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.615167"
                                 y3="0.372459"
                                 z3="-0.347388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.422391"
                                 y3="-1.003626"
                                 z3="0.336606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.338992"
                                 y3="-1.339293"
                                 z3="0.044879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.902305"
                                 y3="1.068184"
                                 z3="0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.270255"
                                 y3="1.021038"
                                 z3="0.046568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.09485"
                                 y3="0.421593"
                                 z3="-1.508023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.038046"
                                 y3="-0.449898"
                                 z3="1.427252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-2.670587"
                                 y3="0.176779"
                                 z3="-1.445426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.506884"
                                 y3="-0.856483"
                                 z3="1.441793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.231935"
                                 y3="-1.680028"
                                 z3="0.010897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.563014"
                                 y3="2.177579"
                                 z3="-0.460627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.963209"
                                 y3="-2.56648"
                                 z3="0.114057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.840056"
                                 y3="2.493714"
                                 z3="0.153434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.785882"
                                 y3="0.444236"
                                 z3="-0.105331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.866399"
                                 y3="1.254382"
                                 z3="1.207969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.041916"
                                 y3="2.040192"
                                 z3="-0.389953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.332469"
                                 y3="-0.760497"
                                 z3="-0.163859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.668238 0.000000 4.848974 4.768346 0.000000 2.844558 5.527752 2.836848 0.000000 4.114705 2.345578 2.426582 3.715419 0.000000 2.335326 2.345604 4.158161 3.689443 2.360993 0.000000 3.653672 3.673942 1.474954 2.434537 1.474251 2.754955 0.000000 2.460888 4.125588 2.444412 1.455344 2.443531 2.452766 1.544095 0.000000 5.103095 6.092702 1.500723 2.464588 3.775913 5.057546 2.475513 2.891322 0.000000 4.274803 6.344033 2.483942 1.472600 4.230703 4.853357 2.896658 2.418207 1.548747 0.000000 1.259145 3.648758 3.798117 2.476910 2.858427 1.402261 2.518098 1.527567 4.326586 3.787582 0.000000 6.549238 7.231832 2.473267 3.835620 4.896651 6.451110 3.809721 4.273384 1.535972 2.555280 5.768257 0.000000 3.677405 1.260564 3.717920 4.272279 1.381371 1.434086 2.497402 2.886658 4.944006 5.119014 2.537403 6.173176 0.000000 3.723136 4.017686 2.165522 2.665145 2.131569 2.969234 1.119609 2.163491 2.775155 3.294139 2.751024 4.191092 2.893062 0.000000 3.021512 4.173951 2.638792 2.160922 2.620925 2.846989 2.138118 1.122939 3.235300 2.679781 2.144344 4.352698 3.065647 3.062444 0.000000 5.224489 6.383547 2.162840 2.709442 4.133515 5.259084 2.758969 3.311949 1.116714 2.151881 4.538305 2.182267 5.229793 2.588102 3.946552 0.000000 4.632667 6.478347 2.779426 2.167444 4.444158 5.134677 3.345677 2.724134 2.173290 1.118136 4.120102 2.720050 5.319097 4.019055 2.502136 3.070905 0.000000 4.850507 7.371652 3.433698 2.111673 5.269962 5.751649 3.874646 3.368933 2.172895 1.104069 4.583736 2.830895 6.129529 4.070041 3.704080 2.425638 1.803160 0.000000 5.694252 4.925365 1.032770 3.793774 2.665783 4.724015 2.088575 3.367790 2.092441 3.390306 4.587545 2.653332 4.035936 2.517147 3.576765 2.489930 3.703461 4.229511 0.000000 2.501235 6.055627 3.847466 1.025443 4.501699 3.982994 3.344608 2.093536 3.402831 2.149710 2.609771 4.674302 4.830127 3.509099 2.657128 3.587840 2.658929 2.437941 4.816235 0.000000 5.125275 2.573007 2.603978 4.519286 1.020363 3.287270 2.181295 3.322136 4.085231 4.786282 3.866867 4.952095 2.055641 2.815701 3.325436 4.499906 4.907718 5.832799 2.500352 5.372046 0.000000 7.007114 8.192140 3.442184 4.179064 5.855779 7.211378 4.645353 4.921174 2.185348 2.806725 6.381036 1.104895 7.081302 4.896308 5.068553 2.518305 3.046193 2.634531 3.676628 4.870869 5.993204 0.000000 6.738066 7.251805 2.722250 4.137925 4.996731 6.585848 4.096381 4.404239 2.182317 2.818339 5.930939 1.104371 6.249946 4.721730 4.196302 3.103499 2.521648 3.232072 2.990333 4.921803 4.979831 1.796258 0.000000 7.251125 7.369884 2.743871 4.652943 5.059824 6.873768 4.133188 4.923866 2.195167 3.523574 6.369001 1.106501 6.408801 4.410133 5.053094 2.543005 3.755308 3.828418 2.483712 5.563622 4.933012 1.783696 1.789318 0.000000 2.562802 2.521584 5.179987 4.531022 3.267237 1.024725 3.764444 3.391862 6.057363 5.781694 2.086271 7.467704 2.084813 3.866605 3.740117 6.209475 6.056846 6.630798 5.717178 4.668155 4.111287 8.207462 7.600353 7.891548 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3926738 0.5735983 0.4180492</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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 4945 LenP2D= 17275.</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= 154 RedAO= T EigKep= 1.38D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25.</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">-642.299000490087</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.115315077533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.183685412554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.514469741306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399154663773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.599355795965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084886054660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.606456371855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007100575889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609132709684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002676337829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609379555022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246845338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609398586895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019031873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609400594282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002007387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594343763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193749481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594507570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594557794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594682182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594703682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594704121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594704178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594704175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.609594704181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-642.609594704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.398531443430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.187531110307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.061779714707e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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">-1.89231651e+00 4.26915762e-01 1.10073026e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004399284 -0.074574060 -0.002450572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055694878 0.038657311 0.012440796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007112406 -0.013741994 -0.003971405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841190 0.004585004 0.014988163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638060 -0.019887680 0.006805723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017582577 0.007009872 -0.003580837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444038 0.006536807 0.004270386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008894886 0.000416660 -0.012958526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000815859 0.000643385 0.003486422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167843 -0.002525203 -0.012569314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006892375 0.066815021 0.002637481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002854018 0.001677513 0.001978738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045444920 -0.024258164 -0.013384871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003183074 -0.003101819 0.009099528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441594 0.002811220 -0.006461025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397278 -0.001503517 0.005288299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769123 0.003186260 0.002558638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129238 0.004107183 -0.000267158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994232 0.004143929 -0.002969532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515841 -0.003695033 -0.002893254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298517 -0.000019825 -0.001306691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280879 -0.004108659 -0.002160912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002880385 -0.000807265 0.003552859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596054 0.005426157 -0.004428591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004816243 0.002206898 0.002295654</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074574060</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016323843</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">-642.622213024488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622231959004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018934516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622230060724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001898280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232323716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002262992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232371157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232378049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232378503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232378625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622232378642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-642.622232379</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">6.397009968046e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.188292270042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062195320222e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   939524096 MDV=   868204421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204421 LenY=   868180264</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=  11935 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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.765048 -18.749241 -14.054854 -14.042831 -14.010509 -13.996590 -10.047947 -10.029334 -9.990985 -9.955898 -9.946854 -9.934104 -9.900241 -0.988047 -0.968565 -0.899477 -0.865797 -0.843086 -0.817933 -0.728181 -0.674169 -0.626438 -0.607815 -0.605573 -0.550005 -0.527781 -0.511882 -0.472226 -0.468016 -0.448464 -0.442548 -0.416901 -0.408521 -0.405242 -0.397342 -0.379071 -0.373885 -0.357716 -0.350048 -0.338802 -0.333194 -0.317097 -0.313464 -0.254752 -0.243161 -0.234540 -0.222400 -0.202325 -0.186224 -0.067853 -0.000023 0.038648 0.047459 0.060398 0.075853 0.082278 0.097515 0.108201 0.116825 0.119779 0.124748 0.135961 0.142839 0.145661 0.157475 0.160997 0.166520 0.173713 0.186751 0.199674 0.209441 0.216303 0.223342 0.230425 0.259364 0.265371 0.272023 0.293217 0.297801 0.301712 0.306919 0.313079 0.321596 0.334895 0.349089 0.361382 0.369721 0.384481 0.384878 0.398546 0.414937 0.428174 0.456018 0.462811 0.477815 0.493619 0.509690 0.517992 0.545574 0.574774 0.578710 0.593570 0.633527 0.652007 0.696546 0.714097 0.719929 0.739973 0.750191 0.781124 0.797558 0.808843 0.826536 0.840802 0.859279 0.870460 0.894700 0.903677 0.920142 0.959885 0.965581 0.969875 1.014831 1.030410 1.051279 1.060848 1.093255 1.111563 1.132908 1.160026 1.188310 1.201317 1.235455 1.253361 1.326556 1.414240 1.462944 1.490825 1.566491 1.631132 1.672715 22.345652 22.425199 22.498567 22.553637 22.598758 22.623734 22.654525 31.441762 31.470637 31.493031 31.526447 41.525097 41.534010</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">PT1305.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T00:00:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.182846 -0.217005 -0.352942 -0.331380 -0.396071 -0.416203 -0.097058 -0.155352 -0.025935 -0.434443 0.130704 -0.744804 0.153901 0.254232 0.266082 0.219897 0.199859 0.219639 0.259547 0.288008 0.330944 0.220143 0.237356 0.217597 0.356130</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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                               delimiter="|"
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                           <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">2   O  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">3   N  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">4   N  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">5   N  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">6   N  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</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">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
                           <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">12  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13254 0.85916 0.97651 0.85820 1.30633 1.04563 1.01964 0.44146 0.21604 0.36971 1.13252 0.85919 0.97480 0.84955 1.10929 1.20969 1.06042 0.29432 0.37587 0.38921 1.15941 0.83089 0.83464 0.80626 0.89067 0.92579 1.21457 0.09242 0.14700 0.44690 1.15923 0.83113 0.82038 0.77621 0.89422 0.94627 1.23810 0.07331 0.14902 0.47420 1.15910 0.83122 0.81986 0.70917 0.95316 0.98939 1.18807 0.08224 0.20286 0.44445 1.15920 0.83108 0.83212 0.71584 0.99870 0.96354 1.15480 0.18831 0.07143 0.47279 1.17440 0.81411 0.73899 0.54285 0.77598 0.84636 0.93768 0.00422 0.05598 0.20652 1.17428 0.81405 0.73247 0.55410 0.84259 0.86638 0.92213 0.04430 -0.00029 0.17637 1.17439 0.81415 0.73377 0.53593 0.81335 0.84483 0.91837 0.00830 0.02642 0.16332 1.17433 0.81421 0.73326 0.62283 0.82968 0.88430 0.91836 0.09038 0.14032 0.20652 1.17456 0.81400 0.79298 0.24404 0.89585 0.85743 0.72136 0.17785 0.04756 0.15217 1.17423 0.81430 0.72399 0.70776 0.88337 0.90681 0.92430 0.16930 0.20367 0.21782 1.17447 0.81444 0.79237 0.13504 0.87544 0.84095 0.78300 0.10893 0.15611 0.15607 0.51050 0.23303 0.50385 0.22827 0.51376 0.26794 0.51004 0.29777 0.51494 0.26793 0.50498 0.23700 0.49376 0.20165 0.48770 0.17578 0.50913 0.27498 0.50783 0.25993 0.51038 0.27933 0.48282 0.15801</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.225204 -0.254863 -0.348544 -0.362074 -0.379543 -0.387793 -0.097097 -0.126375 -0.032844 -0.414172 0.122195 -0.725554 0.163180 0.256479 0.267879 0.218299 0.192191 0.217130 0.258016 0.304590 0.336518 0.215889 0.232240 0.210288 0.359170</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">-1.91197099e+00 5.43601975e-01 -2.02986349e-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">-4.8597 1.3817 -0.5159</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1446 -82.5909 -77.7079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0036 -0.4627 -4.7725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6635 -2.1097 2.7732 -5.0036 -0.4627 -4.7725</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.7847 28.8160 -1.4416 -31.7428 -39.3227 -9.8398 10.9365 -1.3917 -1.9768 3.1597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2340.1567 -908.4493 -134.1266 -120.6566 -15.9660 45.9828 -4.1010 -3.8462 7.8753 -607.6889 -411.5371 -178.9520 -9.7807 3.1534 2.1861</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">-642.6222324</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.966E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.355E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4932786,-1.5685467,2.0618253,-3.7200708,-0.3440418,-3.5482187</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.911971 0.543602 -0.2029863</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.53397852"
                        y3="-2.5811469"
                        z3="-0.02741253">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009220 -0.000166164 0.000019471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000144656 0.000087581 0.000049201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017266 0.000016107 0.000002910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057909 -0.000054484 -0.000075676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000062643 0.000014157 0.000096311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043745 -0.000051628 -0.000034317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006070 0.000001720 -0.000019612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000037803 -0.000012572 -0.000007056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040629 -0.000017683 -0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000126747 0.000063334 0.000061258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021719 0.000294762 0.000049177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034998 0.000022786 0.000004562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000226901 -0.000136055 -0.000120454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001875 -0.000014569 -0.000017841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004696 -0.000001395 0.000027888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002909 -0.000021063 0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015721 0.000000977 -0.000014706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000100 0.000002850 0.000001810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005939 -0.000006625 -0.000021704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009146 -0.000027997 0.000043926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002243 0.000000473 -0.000037610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006578 0.000012314 -0.000003630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000140 0.000007279 -0.000016992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006727 -0.000008104 -0.000005747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003057 -0.000006004 0.000019393</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.29831436"
                        y3="1.7350716"
                        z3="0.19579896"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.43997243"
                        y3="1.24875678"
                        z3="-0.02615632"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12457398"
                        y3="-1.57020177"
                        z3="-0.06739147"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.97399514"
                        y3="1.49523174"
                        z3="-0.00853779"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.3754705"
                        y3="-0.40338412"
                        z3="-0.08209333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15455814"
                        y3="0.6361782"
                        z3="-0.41079421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02214306"
                        y3="-0.70945508"
                        z3="0.33483739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61516674"
                        y3="0.37245896"
                        z3="-0.3473876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42239055"
                        y3="-1.00362573"
                        z3="0.33660551"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33899235"
                        y3="-1.33929312"
                        z3="0.04487919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.90230477"
                        y3="1.06818366"
                        z3="0.12000048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2702548"
                        y3="1.02103788"
                        z3="0.04656791"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.09485009"
                        y3="0.42159339"
                        z3="-1.50802339"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.03804572"
                        y3="-0.44989774"
                        z3="1.42725208"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.67058694"
                        y3="0.17677872"
                        z3="-1.44542593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.50688398"
                        y3="-0.85648286"
                        z3="1.44179252"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.23193504"
                        y3="-1.68002751"
                        z3="0.01089706"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56301379"
                        y3="2.17757908"
                        z3="-0.46062685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96320932"
                        y3="-2.56648004"
                        z3="0.11405713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.84005647"
                        y3="2.49371356"
                        z3="0.15343363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.7858818"
                        y3="0.44423596"
                        z3="-0.10533124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.86639931"
                        y3="1.25438229"
                        z3="1.2079695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04191586"
                        y3="2.04019223"
                        z3="-0.38995277"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.33246937"
                        y3="-0.76049718"
                        z3="-0.16385892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279241</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.53398"
                        y3="-2.58115"
                        z3="-0.02741"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.29831"
                        y3="1.73507"
                        z3="0.1958"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.43997"
                        y3="1.24876"
                        z3="-0.02616"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12457"
                        y3="-1.5702"
                        z3="-0.06739"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9740"
                        y3="1.49523"
                        z3="-0.00854"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.37547"
                        y3="-0.40338"
                        z3="-0.08209"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15456"
                        y3="0.63618"
                        z3="-0.41079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02214"
                        y3="-0.70946"
                        z3="0.33484"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61517"
                        y3="0.37246"
                        z3="-0.34739"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42239"
                        y3="-1.00363"
                        z3="0.33661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33899"
                        y3="-1.33929"
                        z3="0.04488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.90231"
                        y3="1.06818"
                        z3="0.1200"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27026"
                        y3="1.02104"
                        z3="0.04657"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.09485"
                        y3="0.42159"
                        z3="-1.50802"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.03805"
                        y3="-0.4499"
                        z3="1.42725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.67059"
                        y3="0.17678"
                        z3="-1.44543"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.50688"
                        y3="-0.85648"
                        z3="1.44179"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.23194"
                        y3="-1.68003"
                        z3="0.0109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56301"
                        y3="2.17758"
                        z3="-0.46063"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96321"
                        y3="-2.56648"
                        z3="0.11406"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.84006"
                        y3="2.49371"
                        z3="0.15343"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.78588"
                        y3="0.44424"
                        z3="-0.10533"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8664"
                        y3="1.25438"
                        z3="1.20797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04192"
                        y3="2.04019"
                        z3="-0.38995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.33247"
                        y3="-0.7605"
                        z3="-0.16386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C7H12N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</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/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/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-5672.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=000279241-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">000279241</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000265 0.000070 0.010699 0.002203</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">-8.157569e-07</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">843.7736753608</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.533979"
                                 y3="-2.581147"
                                 z3="-0.027413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.298314"
                                 y3="1.735072"
                                 z3="0.195799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.439972"
                                 y3="1.248757"
                                 z3="-0.026156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.124574"
                                 y3="-1.570202"
                                 z3="-0.067391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.973995"
                                 y3="1.495232"
                                 z3="-0.008538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.375471"
                                 y3="-0.403384"
                                 z3="-0.082093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.154558"
                                 y3="0.636178"
                                 z3="-0.410794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.022143"
                                 y3="-0.709455"
                                 z3="0.334837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.615167"
                                 y3="0.372459"
                                 z3="-0.347388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.422391"
                                 y3="-1.003626"
                                 z3="0.336606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.338992"
                                 y3="-1.339293"
                                 z3="0.044879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.902305"
                                 y3="1.068184"
                                 z3="0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.270255"
                                 y3="1.021038"
                                 z3="0.046568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.09485"
                                 y3="0.421593"
                                 z3="-1.508023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.038046"
                                 y3="-0.449898"
                                 z3="1.427252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.670587"
                                 y3="0.176779"
                                 z3="-1.445426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.506884"
                                 y3="-0.856483"
                                 z3="1.441793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.231935"
                                 y3="-1.680028"
                                 z3="0.010897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.563014"
                                 y3="2.177579"
                                 z3="-0.460627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.963209"
                                 y3="-2.56648"
                                 z3="0.114057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.840056"
                                 y3="2.493714"
                                 z3="0.153434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.785882"
                                 y3="0.444236"
                                 z3="-0.105331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.866399"
                                 y3="1.254382"
                                 z3="1.207969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.041916"
                                 y3="2.040192"
                                 z3="-0.389953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.332469"
                                 y3="-0.760497"
                                 z3="-0.163859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.668238 0.000000 4.848974 4.768346 0.000000 2.844558 5.527752 2.836848 0.000000 4.114706 2.345578 2.426581 3.715419 0.000000 2.335327 2.345604 4.158161 3.689444 2.360993 0.000000 3.653672 3.673942 1.474954 2.434537 1.474251 2.754956 0.000000 2.460888 4.125588 2.444412 1.455344 2.443531 2.452766 1.544094 0.000000 5.103096 6.092703 1.500724 2.464589 3.775913 5.057547 2.475513 2.891322 0.000000 4.274804 6.344033 2.483943 1.472600 4.230704 4.853358 2.896658 2.418208 1.548748 0.000000 1.259146 3.648759 3.798117 2.476910 2.858428 1.402261 2.518098 1.527567 4.326585 3.787582 0.000000 6.549239 7.231832 2.473267 3.835621 4.896651 6.451110 3.809722 4.273384 1.535972 2.555281 5.768256 0.000000 3.677406 1.260563 3.717920 4.272280 1.381371 1.434086 2.497402 2.886658 4.944007 5.119015 2.537403 6.173177 0.000000 3.723135 4.017686 2.165521 2.665145 2.131569 2.969234 1.119609 2.163490 2.775155 3.294139 2.751023 4.191092 2.893062 0.000000 3.021512 4.173951 2.638791 2.160922 2.620926 2.846990 2.138118 1.122940 3.235301 2.679781 2.144344 4.352698 3.065647 3.062444 0.000000 5.224490 6.383547 2.162840 2.709443 4.133515 5.259084 2.758970 3.311948 1.116714 2.151882 4.538304 2.182267 5.229793 2.588102 3.946552 0.000000 4.632667 6.478347 2.779426 2.167444 4.444158 5.134678 3.345677 2.724134 2.173291 1.118136 4.120102 2.720051 5.319097 4.019055 2.502136 3.070906 0.000000 4.850507 7.371652 3.433699 2.111673 5.269962 5.751649 3.874646 3.368934 2.172895 1.104069 4.583735 2.830895 6.129529 4.070041 3.704080 2.425638 1.803161 0.000000 5.694253 4.925365 1.032770 3.793775 2.665783 4.724015 2.088576 3.367790 2.092440 3.390306 4.587544 2.653331 4.035937 2.517147 3.576765 2.489929 3.703461 4.229511 0.000000 2.501235 6.055626 3.847466 1.025442 4.501699 3.982994 3.344608 2.093535 3.402831 2.149710 2.609771 4.674302 4.830127 3.509098 2.657128 3.587840 2.658929 2.437941 4.816235 0.000000 5.125275 2.573007 2.603977 4.519286 1.020363 3.287271 2.181296 3.322136 4.085231 4.786282 3.866867 4.952095 2.055642 2.815701 3.325436 4.499906 4.907718 5.832799 2.500352 5.372046 0.000000 7.007115 8.192140 3.442185 4.179064 5.855779 7.211378 4.645354 4.921175 2.185348 2.806724 6.381036 1.104895 7.081302 4.896309 5.068553 2.518305 3.046193 2.634532 3.676628 4.870870 5.993204 0.000000 6.738066 7.251804 2.722250 4.137925 4.996730 6.585848 4.096381 4.404239 2.182316 2.818339 5.930938 1.104371 6.249946 4.721730 4.196301 3.103498 2.521647 3.232072 2.990332 4.921803 4.979830 1.796258 0.000000 7.251125 7.369883 2.743871 4.652943 5.059824 6.873769 4.133188 4.923866 2.195167 3.523574 6.369001 1.106500 6.408801 4.410133 5.053094 2.543005 3.755309 3.828418 2.483712 5.563622 4.933011 1.783696 1.789318 0.000000 2.562801 2.521584 5.179986 4.531022 3.267237 1.024725 3.764444 3.391862 6.057363 5.781694 2.086271 7.467704 2.084813 3.866604 3.740117 6.209475 6.056845 6.630798 5.717177 4.668154 4.111288 8.207462 7.600352 7.891548 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N4O2</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="-1.670388"
                                 y3="2.563802"
                                 z3="-0.103722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.351471"
                                 y3="-1.779432"
                                 z3="0.216792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.37714"
                                 y3="-1.206523"
                                 z3="-0.004861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.007345"
                                 y3="1.604029"
                                 z3="-0.113299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.031643"
                                 y3="-1.499359"
                                 z3="0.0126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.469395"
                                 y3="0.36942"
                                 z3="-0.109141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.081238"
                                 y3="-0.628242"
                                 z3="-0.407002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.079386"
                                 y3="0.731726"
                                 z3="0.306379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.536084"
                                 y3="-0.315358"
                                 z3="-0.343753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.314701"
                                 y3="1.072426"
                                 z3="0.307142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.451606"
                                 y3="1.328013"
                                 z3="-0.001702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.835078"
                                 y3="-0.974767"
                                 z3="0.143079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.336997"
                                 y3="-1.04927"
                                 z3="0.053314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.020597"
                                 y3="-0.440718"
                                 z3="-1.509128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.061658"
                                 y3="0.498287"
                                 z3="1.404644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.590917"
                                 y3="-0.144513"
                                 z3="-1.445958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.398793"
                                 y3="0.952981"
                                 z3="1.415695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.111947"
                                 y3="1.75658"
                                 z3="-0.032417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.519413"
                                 y3="-2.142739"
                                 z3="-0.417016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.826191"
                                 y3="2.600975"
                                 z3="0.04422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.878872"
                                 y3="-2.490966"
                                 z3="0.198389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.707064"
                                 y3="-0.339244"
                                 z3="-0.094712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7996"
                                 y3="-1.135992"
                                 z3="1.235042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.994973"
                                 y3="-1.955602"
                                 z3="-0.343479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.432884"
                                 y3="0.705855"
                                 z3="-0.201663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.10049999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3926735 0.5735982 0.4180492</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= 5253 NPrTT= 26874 LenC2= 4945 LenP2D= 17275.</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= 154 RedAO= T EigKep= 1.38D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25.</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">-642.301855405857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.371442601274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069587195417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.484971783281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113529182007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.808808202247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.676163581034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.570784257543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.761976055296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.610875622571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040091365028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.621683440047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010807817475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.621997004785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313564738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622015697466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018692681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622018445478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002748012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622194917352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176471873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622194412602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000504750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195239504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000826903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195293555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195315922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195316216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195316435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195316449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.622195316445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-642.622195316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.397011897297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.188292421844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062195361437e+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=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   939524096 MDV=   868204165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204165 LenY=   868180008</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=  11935 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523688 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=73097378.</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= 11935 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.67D+02 8.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 7.23D+01 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.80D-01 8.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.42D-04 1.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 5.40D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 5.24D-12 1.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.24D-15 4.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 78 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 106.09 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">134.307 5.002 114.800 -0.615 -1.756 69.175</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">203.825 21.281 219.810 -3.504 -10.716 117.779</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">PT1067.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T00:05:14.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.76505 -18.74924 -14.05486 -14.04283 -14.01051 -13.99658 -10.04795 -10.02933 -9.99098 -9.95589 -9.94685 -9.93410 -9.90024 -0.98805 -0.96856 -0.89947 -0.86579 -0.84308 -0.81793 -0.72818 -0.67417 -0.62644 -0.60781 -0.60557 -0.55000 -0.52778 -0.51188 -0.47223 -0.46802 -0.44846 -0.44255 -0.41690 -0.40852 -0.40524 -0.39734 -0.37907 -0.37388 -0.35772 -0.35005 -0.33880 -0.33319 -0.31710 -0.31347 -0.25475 -0.24316 -0.23454 -0.22240 -0.20233 -0.18622</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.06785 -0.00002 0.03865 0.04747 0.06041 0.07585 0.08228 0.09751 0.10820 0.11683 0.11978 0.12475 0.13596 0.14284 0.14567 0.15748 0.16100 0.16653 0.17371 0.18675 0.19967 0.20944 0.21630 0.22334 0.23043 0.25936 0.26537 0.27202 0.29320 0.29781 0.30172 0.30692 0.31308 0.32159 0.33490 0.34909 0.36138 0.36972 0.38449 0.38488 0.39855 0.41494 0.42818 0.45602 0.46281 0.47782 0.49362 0.50971 0.51800 0.54557 0.57478 0.57872 0.59357 0.63353 0.65201 0.69656 0.71411 0.71994 0.73998 0.75020 0.78113 0.79757 0.80885 0.82654 0.84081 0.85928 0.87046 0.89471 0.90368 0.92015 0.95990 0.96559 0.96988 1.01483 1.03041 1.05128 1.06085 1.09326 1.11156 1.13290 1.16003 1.18831 1.20133 1.23545 1.25336 1.32655 1.41424 1.46294 1.49082 1.56649 1.63113 1.67272 22.34565 22.42520 22.49857 22.55364 22.59876 22.62374 22.65453 31.44176 31.47064 31.49303 31.52645 41.52510 41.53401</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.225212 -0.254858 -0.348605 -0.362005 -0.379506 -0.387825 -0.097101 -0.126300 -0.032701 -0.414227 0.122225 -0.725591 0.163137 0.256474 0.267834 0.218282 0.192176 0.217114 0.258028 0.304573 0.336511 0.215882 0.232235 0.210290 0.359172</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.225212 -0.254858 -0.090577 -0.057432 -0.042996 -0.028653 0.159373 0.141534 0.185581 -0.004937 0.122225 -0.067184 0.163137</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">1.92278443e+00 -5.10974238e-01 -1.85372888e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34307360e+02 5.00175374e+00 1.14799961e+02 -6.15311474e-01 -1.75649700e+00 6.91754803e+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">-9.5897 -5.4511 -0.0005 0.0007 0.0008 5.6123 82.1318 86.2384 140.5612</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">82.1281 86.2116 140.5527 173.4167 196.3153 212.1559 232.3029 296.6384 330.5732 368.0408 390.7092 402.3954 448.2168 469.2623 486.7542 518.2997 532.7871 575.5215 622.1356 659.1531 686.7405 711.6749 735.8123 754.9554 841.9997 892.7517 931.9709 954.8811 996.4694 1009.8498 1054.5386 1086.0018 1105.0403 1122.7484 1155.9147 1183.7316 1191.7985 1220.9595 1236.5532 1258.0610 1289.8129 1306.2260 1315.4157 1332.8910 1356.9065 1360.3401 1372.1931 1374.2557 1390.0497 1405.8313 1425.8739 1457.0689 1460.6635 1478.3058 1481.9020 1646.0788 1678.8897 2825.2585 2861.5891 2876.5058 2900.7036 2981.7984 3058.4084 3072.7946 3091.6187 3393.5322 3500.0073 3528.8776 3574.1059</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.8375 3.8666 5.0075 3.8623 3.4775 1.1670 2.8577 3.7229 5.0562 3.2265 5.0357 3.5275 2.3235 2.7965 1.5597 4.0556 2.8698 2.4878 2.1546 3.3793 3.1276 2.4039 3.6994 1.8434 2.4310 2.2567 1.9717 2.1211 2.4895 4.5730 2.2117 2.2454 2.4163 2.3977 3.4809 2.0093 2.2549 1.4891 1.9167 1.6598 1.2866 1.4505 1.2442 1.5788 1.5599 1.5173 3.0650 1.7512 1.2739 1.5002 1.4323 1.2288 1.1352 1.0540 1.1820 8.8130 5.7293 1.0757 1.0831 1.0708 1.0816 1.0364 1.0908 1.0983 1.1000 1.0740 1.0762 1.0770 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0192 0.0169 0.0583 0.0684 0.0790 0.0309 0.0909 0.1930 0.3255 0.2575 0.4529 0.3365 0.2750 0.3628 0.2177 0.6419 0.4800 0.4855 0.4914 0.8651 0.8690 0.7174 1.1801 0.6190 1.0154 1.0597 1.0090 1.1395 1.4564 2.7477 1.4491 1.5603 1.7384 1.7807 2.7403 1.6588 1.8870 1.3079 1.7268 1.5478 1.2611 1.4581 1.2685 1.6526 1.6922 1.6543 3.4003 1.9486 1.4502 1.7469 1.7157 1.5371 1.4270 1.3571 1.5293 14.0694 9.5147 5.0588 5.2255 5.2201 5.3620 5.4290 6.0116 6.1100 6.1949 7.2874 7.7672 7.9019 8.1137</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.4094 0.3846 0.7694 3.0017 2.7074 0.4591 0.3768 5.0142 10.3069 15.8651 18.8584 26.4087 6.8305 4.7867 61.8376 10.4082 43.3479 32.3247 75.3789 31.6498 27.3221 25.1836 15.0712 159.3790 10.3880 13.9219 3.0910 0.9021 10.3662 0.1759 22.7821 4.1663 15.6201 14.0283 43.8882 23.3192 22.8139 41.3935 74.1459 75.7552 78.4380 3.7147 46.5490 42.5933 26.8246 53.2840 128.1605 36.5692 34.1664 19.5379 1.8663 5.7378 4.8151 7.2622 21.9965 250.3755 588.6780 41.0799 72.6670 54.8085 117.6462 30.2680 28.0936 34.5016 35.2090 1.8990 13.2201 57.6201 43.3712</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.01 -0.01 -0.17 0.05 0.01 0.29 -0.01 0.00 -0.21 0.01 0.02 0.15 0.01 0.00 -0.14 -0.01 -0.01 -0.03 -0.01 0.04 -0.14 -0.02 -0.01 -0.03 0.02 0.05 0.02 -0.03 -0.05 0.21 -0.01 0.00 -0.08 -0.03 -0.04 0.03 0.02 0.00 0.06 -0.06 0.11 -0.12 -0.11 -0.12 -0.05 0.11 0.22 0.05 -0.15 -0.21 0.20 0.01 -0.01 0.39 0.01 0.07 -0.38 0.01 0.01 0.20 0.08 0.05 0.02 -0.01 0.00 0.22 -0.14 -0.22 0.00 0.01 0.04 -0.12 -0.01 -0.02 0.00 -0.01 0.01 0.16 0.02 -0.01 0.06 -0.01 0.00 -0.08 0.00 -0.01 -0.18 0.00 0.00 -0.15 -0.02 0.01 0.12 0.00 0.00 -0.13 0.02 -0.01 -0.12 0.04 -0.03 0.02 -0.01 0.03 -0.10 0.00 0.00 0.05 -0.04 -0.01 0.28 0.01 0.00 0.01 0.03 0.01 -0.13 0.12 -0.02 -0.12 0.21 -0.11 0.02 -0.06 0.12 -0.09 0.00 0.00 -0.12 0.01 0.00 -0.07 -0.02 -0.01 -0.19 -0.01 -0.03 -0.25 0.00 -0.03 0.39 -0.24 0.07 0.29 0.02 -0.04 0.38 -0.03 0.01 0.26 -0.05 0.01 0.27 0.00 0.06 0.13 0.00 -0.02 -0.08 0.00 0.01 -0.05 0.02 0.00 0.13 0.06 -0.03 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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">184.09603</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1295.88247 3146.35076 4317.05504</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99988 -0.01523 0.00257 0.01521 0.99986 0.0076 -0.00268 -0.00756 0.99997</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.06684 0.02753 0.02006</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.39267 0.57360 0.41805</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">533258.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="69">118.16 124.04 202.22 249.51 282.45 305.24 334.23 426.80 475.62 529.53 562.14 578.96 644.88 675.16 700.33 745.72 766.56 828.05 895.11 948.37 988.07 1023.94 1058.67 1086.21 1211.45 1284.47 1340.90 1373.86 1433.70 1452.95 1517.24 1562.51 1589.90 1615.38 1663.10 1703.12 1714.73 1756.69 1779.12 1810.07 1855.75 1879.37 1892.59 1917.73 1952.28 1957.22 1974.28 1977.24 1999.97 2022.68 2051.51 2096.39 2101.57 2126.95 2132.12 2368.34 2415.54 4064.91 4117.18 4138.65 4173.46 4290.14 4400.36 4421.06 4448.14 4882.53 5035.72 5077.26 5142.33</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.203108</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.165966</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-642.419088</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-642.407422</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-642.406477</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-642.456229</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.257</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">104.712</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.537</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.243</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">132.995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">31.932</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.839</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.398</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.167</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.025</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.861</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.436</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.257</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.538</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.088</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.490</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.365</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.318</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.279</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.209</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.177</scalar>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000027267 -0.000065551 0.000072651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000023956 0.000231499 0.000088523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000038469 0.000029998 -0.000005851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000264529 -0.000088423 -0.000132353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000016816 -0.000016772 -0.000022672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000019096 -0.000000089 0.000030424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000012975 -0.000019819 0.000000324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000015276 0.000012606 -0.000015163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002983 0.000004498 -0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000005915 -0.000012290 -0.000026298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000013751 -0.000028136 0.000041150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000005976 -0.000006349 -0.000020682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000011334 0.000022535 -0.000007664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000001984 0.000011051 -0.000010970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000005333 0.000008201 -0.000010784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000000634 -0.000010802 0.000017621</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.298314"
                        y3="1.735072"
                        z3="0.195799"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.439972"
                        y3="1.248757"
                        z3="-0.026156"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.124574"
                        y3="-1.570202"
                        z3="-0.067391"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.973995"
                        y3="1.495232"
                        z3="-0.008538"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.375471"
                        y3="-0.403384"
                        z3="-0.082093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.154558"
                        y3="0.636178"
                        z3="-0.410794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.022143"
                        y3="-0.709455"
                        z3="0.334837"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.615167"
                        y3="0.372459"
                        z3="-0.347388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.422391"
                        y3="-1.003626"
                        z3="0.336606"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.338992"
                        y3="-1.339293"
                        z3="0.044879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.902305"
                        y3="1.068184"
                        z3="0.1200"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.270255"
                        y3="1.021038"
                        z3="0.046568"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.09485"
                        y3="0.421593"
                        z3="-1.508023"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.038046"
                        y3="-0.449898"
                        z3="1.427252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.670587"
                        y3="0.176779"
                        z3="-1.445426"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.506884"
                        y3="-0.856483"
                        z3="1.441793"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.231935"
                        y3="-1.680028"
                        z3="0.010897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.563014"
                        y3="2.177579"
                        z3="-0.460627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.963209"
                        y3="-2.56648"
                        z3="0.114057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.840056"
                        y3="2.493714"
                        z3="0.153434"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.785882"
                        y3="0.444236"
                        z3="-0.105331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.866399"
                        y3="1.254382"
                        z3="1.207969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.041916"
                        y3="2.040192"
                        z3="-0.389953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.332469"
                        y3="-0.760497"
                        z3="-0.163859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.10049999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h3-5,8-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,8,7,11,13,4,3,5,6,1,2/CRV:6.3,7.3,12.1,13.1/rA:25O1O1NNNNCCCCC3CC3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s3;s4s9;s1s6s8;s9;s2s5s6;s7;s8;s9;s10;s10;s3;s4;s5;s12;s12;s12;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
