<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-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="0.91152"
                        y3="0.00212"
                        z3="2.2275"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.08628"
                        y3="2.09793"
                        z3="-1.37158"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.07488"
                        y3="-2.1057"
                        z3="-1.37291"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.14463"
                        y3="1.20032"
                        z3="0.53833"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.14165"
                        y3="-1.2024"
                        z3="0.53848"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.27455"
                        y3="3.30581"
                        z3="0.57982"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.2619"
                        y3="-3.3131"
                        z3="0.57893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62957"
                        y3="-0.0004"
                        z3="-0.16764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88862"
                        y3="0.00157"
                        z3="-0.14283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.63839"
                        y3="0.00277"
                        z3="1.04898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.59501"
                        y3="0.00216"
                        z3="-1.35149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.03831"
                        y3="0.00452"
                        z3="1.06054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99451"
                        y3="0.0039"
                        z3="-1.3648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71114"
                        y3="0.00508"
                        z3="-0.16487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86374"
                        y3="2.17775"
                        z3="-0.17424"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.85464"
                        y3="-2.18365"
                        z3="-0.17502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.02796"
                        y3="-0.00102"
                        z3="-1.23549"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.81371"
                        y3="1.35757"
                        z3="1.48787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81097"
                        y3="-1.35814"
                        z3="1.48837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.04461"
                        y3="0.00121"
                        z3="-2.29724"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.59154"
                        y3="0.00543"
                        z3="1.99384"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.52399"
                        y3="0.00433"
                        z3="-2.31625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8016"
                        y3="0.00644"
                        z3="-0.1804"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.49963"
                        y3="0.00297"
                        z3="3.02151"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.42989"
                        y3="3.23191"
                        z3="1.57127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.92038"
                        y3="3.93015"
                        z3="0.10901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.90398"
                        y3="-3.94058"
                        z3="0.10716"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.41994"
                        y3="-3.23906"
                        z3="1.56996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1212999999999</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/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28245.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=000238943.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000238943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 14 12 12 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="28">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 0 2 2 2 2 0 0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 24 15 16 8 15 18 8 16 19 15 25 26 16 27 28 9 17 10 11 12 13 20 14 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3846 0.9881 1.2205 1.2205 1.4851 1.4072 1.0178 1.4851 1.4072 1.0178 1.4177 1.0063 1.0142 1.4177 1.0142 1.0063 1.5184 1.1397 1.408 1.3999 1.4 1.3996 1.0943 1.398 1.085 1.3976 1.0889 1.0906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 8 8 15 8 8 16 15 15 25 16 16 27 4 4 4 5 5 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">24 15 18 18 16 19 19 25 26 26 27 28 28 5 9 17 9 17 17 10 11 11 9 12 12 13 20 20 14 21 21 14 22 22 13 23 23 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.8087 119.8754 117.1075 122.0904 119.8675 117.1005 122.0806 120.6869 115.3058 113.8472 115.3016 120.6801 113.8418 107.9858 109.7533 108.9415 109.7573 108.9351 111.3952 123.1101 119.3678 117.5222 116.1611 121.1918 122.6471 120.849 119.4982 119.6528 118.2965 121.131 120.5725 120.3015 119.6408 120.0577 120.3837 119.585 120.0313 122.9924 121.4004 115.5582 122.9929 121.4005 115.5575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">24 24 15 15 15 18 18 18 8 8 18 18 16 16 16 19 19 19 8 8 19 19 25 25 26 26 27 27 28 28 4 4 5 5 17 17 8 8 11 11 8 8 10 10 1 1 9 9 9 9 20 20 10 10 21 21 11 11 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 10 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 12 5 9 17 5 9 17 2 6 2 6 4 9 17 4 9 17 3 7 3 7 2 4 2 4 3 5 3 5 10 11 10 11 10 11 1 12 1 12 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9959 -0.004 -124.9885 115.394 -6.8168 65.7961 -53.8213 -176.0322 -0.5335 -178.0151 168.1282 -9.3535 125.1893 -115.1957 7.0135 -65.7375 53.8774 176.0867 0.4779 177.9595 -168.0345 9.447 155.4685 -27.0062 12.2781 -170.1965 -12.2938 170.1809 -155.4558 27.0189 59.2558 -120.748 -59.2724 120.7237 179.9944 -0.0095 -0.0025 179.9974 -179.9988 0.0012 -179.9975 0.001 -0.0011 179.9974 179.9994 -0.0002 -0.0005 179.9998 0.0005 179.9998 -179.998 0.0013 -0.0002 -180.0 179.9995 -0.0003 0.0002 180.0 -179.9991 0.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6647 LenP2D= 22127.</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= 184 RedAO= T EigKep= 6.68D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 9 out of a maximum of 141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00301 0.00527 0.00567 0.00594 0.00966 0.01061 0.01292 0.01414 0.01458 0.01531 0.01552 0.01557 0.01596 0.01895 0.02024 0.02031 0.02092 0.02095 0.02101 0.02107 0.02112 0.02118 0.05383 0.05683 0.06273 0.06559 0.15446 0.15774 0.15807 0.15946 0.16000 0.16000 0.16000 0.16004 0.16007 0.16026 0.16330 0.18744 0.18887 0.21806 0.22006 0.22042 0.22597 0.24491 0.24753 0.25000 0.25000 0.25110 0.26030 0.27178 0.30801 0.31719 0.33747 0.33996 0.34331 0.34766 0.34970 0.35508 0.40953 0.41699 0.42806 0.43206 0.44065 0.44445 0.44693 0.44704 0.45279 0.45337 0.45694 0.46037 0.46228 0.46406 0.46602 0.46876 0.49616 0.50728 0.82891 0.95180</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.40266226D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194929 0.00000278 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000304 0.00000244 0.00000244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.69532 1.86803 2.39487 2.39490 2.77599 2.64157 1.93101 2.77632 2.64154 1.93101 2.64147 1.92266 1.92092 2.64148 1.92093 1.92267 2.89394 2.08650 2.67945 2.66819 2.66265 2.67367 2.06997 2.67368 2.07528 2.66887 2.06858 2.06964 1.93124 2.11368 2.03575 2.11902 2.11345 2.03572 2.11889 2.15761 2.03520 2.08163 2.03517 2.15747 2.08158 1.95082 1.93675 1.86176 1.93671 1.86149 1.91297 2.10947 2.11693 2.05678 2.02283 2.13063 2.12972 2.11441 2.06973 2.09904 2.07837 2.10618 2.09863 2.09230 2.09417 2.09672 2.09479 2.08698 2.10142 2.15397 2.13058 1.99861 2.15387 2.13063 1.99865 3.14118 -0.00030 -2.16541 1.94572 -0.13701 1.15729 -1.01476 -3.09749 -0.02014 3.12928 2.93167 -0.20210 2.17230 -1.93880 0.14373 -1.15281 1.01927 3.10181 0.02014 -3.12974 -2.92915 0.20416 2.99010 -0.15920 -0.00834 3.12554 0.00788 -3.12556 -2.98881 0.16094 1.08956 -2.05246 -1.09048 2.05069 3.14132 -0.00071 -0.00015 3.14133 -3.14133 0.00015 -3.14134 0.00015 -0.00016 3.14133 3.14142 -0.00014 -0.00005 3.14157 0.00008 -3.14158 -3.14141 0.00012 -0.00004 -3.14157 3.14152 -0.00001 0.00002 3.14155 -3.14151 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00009 0.00001 0.00021 0.00022 -0.00010 -0.00016 0.00001 -0.00010 -0.00016 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00025 0.00005 0.00036 0.00036 -0.00029 -0.00020 0.00003 -0.00027 -0.00020 0.00003 0.00006 0.00005 0.00001 0.00006 0.00001 0.00005 0.00005 0.00020 0.00001 -0.00005 -0.00005 -0.00002 0.00000 -0.00002 0.00006 0.00002 0.00000 -0.00001 -0.00018 0.00031 0.00009 -0.00014 0.00030 0.00010 -0.00014 0.00000 -0.00001 0.00018 -0.00001 0.00000 0.00018 0.00012 -0.00012 0.00008 -0.00013 0.00008 -0.00001 -0.00033 0.00030 0.00003 -0.00005 0.00008 -0.00003 -0.00001 -0.00010 0.00011 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00016 -0.00011 0.00027 -0.00016 -0.00011 0.00027 -0.00003 0.00000 0.00081 0.00098 0.00102 -0.00081 -0.00064 -0.00061 0.00047 0.00058 0.00221 0.00232 -0.00055 -0.00072 -0.00075 0.00099 0.00083 0.00079 -0.00040 -0.00063 -0.00205 -0.00228 0.00163 0.00152 -0.00005 -0.00016 0.00001 0.00023 -0.00164 -0.00141 0.00003 0.00000 0.00005 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00004 -0.00001 0.00003 0.00004 -0.00009 -0.00027 -0.00002 -0.00010 -0.00028 -0.00001 -0.00008 0.00001 -0.00002 -0.00008 -0.00002 0.00001 0.00003 -0.00013 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00010 0.00015 0.00011 0.00006 0.00009 0.00007 0.00012 0.00006 -0.00012 0.00003 -0.00014 0.00003 0.00001 0.00015 -0.00009 -0.00005 -0.00001 -0.00020 0.00020 0.00004 -0.00002 -0.00001 0.00006 -0.00012 0.00006 -0.00002 0.00005 -0.00003 -0.00007 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00024 -0.00008 -0.00017 0.00027 -0.00008 -0.00018 0.00021 -0.00015 0.00192 0.00189 0.00173 -0.00007 -0.00009 -0.00026 -0.00137 -0.00020 0.00071 0.00189 -0.00145 -0.00147 -0.00136 0.00023 0.00021 0.00032 0.00022 0.00123 -0.00154 -0.00052 0.00042 -0.00074 0.00072 -0.00044 0.00022 -0.00078 0.00104 0.00003 -0.00102 -0.00086 -0.00114 -0.00098 -0.00100 -0.00085 -0.00034 0.00001 -0.00049 -0.00014 0.00004 -0.00011 0.00019 0.00004 0.00038 0.00029 0.00001 -0.00008 -0.00012 -0.00011 0.00003 0.00005 0.00007 -0.00002 0.00016 0.00007 -0.00002 0.00007 -0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00029 0.00004 0.00039 0.00040 -0.00038 -0.00047 0.00001 -0.00037 -0.00048 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00006 0.00008 0.00007 0.00004 -0.00010 -0.00007 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00028 0.00046 0.00020 -0.00008 0.00040 0.00016 -0.00003 0.00007 -0.00012 0.00022 -0.00014 0.00004 0.00020 0.00027 -0.00021 0.00003 -0.00014 -0.00013 0.00019 -0.00030 0.00028 0.00002 0.00001 -0.00004 0.00003 -0.00003 -0.00005 0.00008 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00008 -0.00019 0.00010 0.00010 -0.00019 0.00010 0.00018 -0.00015 0.00273 0.00288 0.00274 -0.00088 -0.00074 -0.00087 -0.00090 0.00039 0.00292 0.00421 -0.00200 -0.00219 -0.00211 0.00122 0.00104 0.00111 -0.00018 0.00060 -0.00359 -0.00280 0.00205 0.00079 0.00067 -0.00060 0.00023 -0.00055 -0.00060 -0.00137 -0.00099 -0.00086 -0.00108 -0.00095 -0.00096 -0.00083 -0.00033 0.00000 -0.00045 -0.00013 0.00005 -0.00010 0.00018 0.00003 0.00035 0.00027 0.00001 -0.00008 -0.00011 -0.00010 0.00004 0.00005 0.00007 -0.00001 0.00015 0.00007 -0.00002 0.00006 -0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.69561 1.86807 2.39526 2.39530 2.77561 2.64110 1.93103 2.77594 2.64106 1.93102 2.64145 1.92272 1.92090 2.64146 1.92091 1.92273 2.89403 2.08657 2.67949 2.66809 2.66258 2.67366 2.07000 2.67368 2.07531 2.66889 2.06858 2.06963 1.93096 2.11414 2.03595 2.11895 2.11384 2.03588 2.11886 2.15768 2.03508 2.08185 2.03503 2.15750 2.08178 1.95109 1.93654 1.86179 1.93656 1.86137 1.91317 2.10918 2.11721 2.05680 2.02285 2.13060 2.12974 2.11438 2.06968 2.09912 2.07833 2.10622 2.09863 2.09232 2.09416 2.09671 2.09479 2.08694 2.10146 2.15404 2.13039 1.99871 2.15397 2.13044 1.99875 3.14136 -0.00045 -2.16268 1.94860 -0.13426 1.15641 -1.01550 -3.09836 -0.02104 3.12966 2.93458 -0.19790 2.17030 -1.94099 0.14162 -1.15159 1.02031 3.10292 0.01995 -3.12913 -2.93274 0.20136 2.99216 -0.15841 -0.00768 3.12494 0.00811 -3.12610 -2.98940 0.15957 1.08857 -2.05332 -1.09156 2.04973 3.14035 -0.00154 -0.00048 3.14133 3.14140 0.00003 -3.14129 0.00006 0.00001 3.14136 -3.14141 0.00013 -0.00005 3.14149 -0.00003 3.14151 -3.14137 0.00017 0.00003 -3.14158 -3.14151 0.00006 0.00001 -3.14157 -3.14153 0.00008</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">0.000219 0.000039 0.007690 0.001949</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.110597e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 24 15 16 8 15 18 8 16 19 15 25 26 16 27 28 9 17 10 11 12 13 20 14 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4263 0.9885 1.2673 1.2673 1.469 1.3979 1.0218 1.4692 1.3978 1.0218 1.3978 1.0174 1.0165 1.3978 1.0165 1.0174 1.5314 1.1041 1.4179 1.4119 1.409 1.4148 1.0954 1.4148 1.0982 1.4123 1.0946 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 8 8 15 8 8 16 15 15 25 16 16 27 4 4 4 5 5 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">24 15 18 18 16 19 19 25 26 26 27 28 28 5 9 17 9 17 17 10 11 11 9 12 12 13 20 20 14 21 21 14 22 22 13 23 23 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.6518 121.105 116.6397 121.4111 121.0916 116.638 121.4035 123.622 116.6081 119.2685 116.6068 123.6137 119.2657 111.7738 110.9678 106.6712 110.965 106.6558 109.6053 120.8638 121.2913 117.845 115.8999 122.0764 122.0237 121.147 118.5871 120.2659 119.0818 120.6754 120.2428 119.8801 119.9869 120.1331 120.0223 119.575 120.4027 123.4132 122.0733 114.5119 123.4078 122.0761 114.5143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">24 24 15 15 15 18 18 18 8 8 18 18 16 16 16 19 19 19 8 8 19 19 25 25 26 26 27 27 28 28 4 4 5 5 17 17 8 8 11 11 8 8 10 10 1 1 9 9 9 9 20 20 10 10 21 21 11 11 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 10 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 12 5 9 17 5 9 17 2 6 2 6 4 9 17 4 9 17 3 7 3 7 2 4 2 4 3 5 3 5 10 11 10 11 10 11 1 12 1 12 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9764 -0.0174 -124.0689 111.4815 -7.8499 66.308 -58.1416 -177.473 -1.154 179.2944 167.9721 -11.5795 124.4637 -111.0851 8.2354 -66.0513 58.3999 177.7204 1.1538 -179.3207 -167.8282 11.6973 171.3202 -9.1215 -0.4781 179.0802 0.4515 -179.0811 -171.246 9.2214 62.4273 -117.5973 -62.4796 117.4957 179.9842 -0.0405 -0.0089 179.9849 180.015 0.0088 -179.9855 0.0088 -0.0094 179.9848 -180.0097 -0.0079 -0.0031 179.9987 0.0046 180.001 -179.9896 0.0068 -0.002 -179.9985 -180.0039 -0.0003 0.0013 -180.0023 -179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.911521"
                                 y3="0.002122"
                                 z3="2.227498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.086277"
                                 y3="2.097932"
                                 z3="-1.371584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.074884"
                                 y3="-2.105698"
                                 z3="-1.37291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.144632"
                                 y3="1.200318"
                                 z3="0.538328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.141652"
                                 y3="-1.202397"
                                 z3="0.538476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.274547"
                                 y3="3.305815"
                                 z3="0.579817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.261896"
                                 y3="-3.3131"
                                 z3="0.578931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.629572"
                                 y3="-0.000397"
                                 z3="-0.167635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.88862"
                                 y3="0.001566"
                                 z3="-0.142831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.638389"
                                 y3="0.00277"
                                 z3="1.048979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.595007"
                                 y3="0.002155"
                                 z3="-1.351485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.038312"
                                 y3="0.004524"
                                 z3="1.060536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.99451"
                                 y3="0.003903"
                                 z3="-1.364803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.711138"
                                 y3="0.005082"
                                 z3="-0.164874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.863739"
                                 y3="2.177753"
                                 z3="-0.174241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.854642"
                                 y3="-2.183655"
                                 z3="-0.175019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.027958"
                                 y3="-0.001019"
                                 z3="-1.235485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.813706"
                                 y3="1.357571"
                                 z3="1.487872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.810971"
                                 y3="-1.358137"
                                 z3="1.488368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.044609"
                                 y3="0.001211"
                                 z3="-2.297239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.591544"
                                 y3="0.005427"
                                 z3="1.993844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523985"
                                 y3="0.00433"
                                 z3="-2.316255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.801603"
                                 y3="0.006442"
                                 z3="-0.180395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.499625"
                                 y3="0.00297"
                                 z3="3.021506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.429886"
                                 y3="3.231907"
                                 z3="1.57127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.920383"
                                 y3="3.93015"
                                 z3="0.109012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.903981"
                                 y3="-3.940583"
                                 z3="0.10716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.419937"
                                 y3="-3.239062"
                                 z3="1.569961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1212999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.131530 0.000000 5.130737 4.203646 0.000000 2.918344 2.310881 3.930387 0.000000 2.918764 3.928462 2.310903 2.402717 0.000000 4.876502 2.302693 5.756516 2.389884 4.648563 0.000000 4.876376 5.754530 2.302711 4.649825 2.389906 6.618927 0.000000 2.848093 2.823910 2.823811 1.485055 1.485134 3.767714 3.767737 0.000000 2.370440 3.841171 3.838751 2.456644 2.456768 4.630973 4.629655 1.518396 0.000000 1.384646 4.911412 4.909132 3.072473 3.072730 5.142109 5.140833 2.573676 1.408036 0.000000 3.643662 4.236099 4.232210 3.537317 3.537259 5.442200 5.439956 2.519972 1.399938 2.400856 0.000000 2.425911 6.046402 6.043134 4.381740 4.381929 6.273443 6.271425 3.868049 2.463590 1.399972 2.810868 0.000000 4.152526 5.495398 5.490832 4.710182 4.710145 6.515146 6.512328 3.816700 2.434747 2.768648 1.399567 2.425735 0.000000 3.682568 6.280620 6.276368 5.049909 5.049978 6.875887 6.873188 4.340714 2.822606 2.402027 2.426121 1.397972 1.397636 0.000000 4.266590 1.220461 4.453015 1.407213 3.529134 1.417706 5.556551 2.503507 3.508883 4.300200 4.252300 5.502518 5.453957 5.983297 0.000000 4.266306 4.451675 1.220462 3.530475 1.407230 5.557012 1.417724 2.503491 3.507380 4.298824 4.249931 5.500520 5.451172 5.980684 4.361418 0.000000 3.969111 2.354603 2.354700 2.145515 2.145501 3.972966 3.972982 1.139744 2.206167 3.511153 2.625531 4.669721 4.024549 4.858526 2.563555 2.563571 0.000000 2.315318 3.216218 4.665713 1.017779 2.749970 2.598899 4.973791 2.149113 2.719532 2.835645 3.962449 4.105045 4.946987 5.003500 2.130232 4.048337 3.050958 0.000000 2.315944 4.663705 3.216090 2.749472 1.017792 4.971918 2.598873 2.149118 2.719965 2.836282 3.962813 4.105711 4.947466 5.004103 4.046617 2.130161 3.050939 2.715709 0.000000 4.526694 3.880145 3.876169 3.777708 3.777524 5.496786 5.494542 2.708892 2.160048 3.398493 1.094253 3.905063 2.161379 3.414289 4.207487 4.205129 2.328704 4.429460 4.429653 0.000000 2.690191 6.924040 6.921003 5.096828 5.097066 6.877722 6.875853 4.742346 3.445460 2.169698 3.895818 1.084956 3.411299 2.162028 6.259369 6.257555 5.636347 4.635788 4.636480 4.990019 0.000000 5.241246 6.062228 6.057182 5.601341 5.601236 7.273927 7.270754 4.676390 3.415981 3.857496 2.156790 3.411539 1.088855 2.159506 6.191895 6.188845 4.678491 5.926062 5.926493 2.479451 4.310629 0.000000 4.575009 7.296311 7.291728 6.107341 6.107401 7.844468 7.841489 5.431194 3.913166 3.393714 3.413756 2.156179 2.160651 1.090576 7.010094 7.007293 5.924276 6.011685 6.012307 4.312315 2.488284 2.488817 0.000000 0.988087 6.045395 6.044377 3.819936 3.820300 5.578083 5.577771 3.834594 3.222787 1.977402 4.374031 2.492582 4.634047 3.878635 5.123934 5.123496 4.950825 3.088443 3.089009 5.338173 2.330712 5.708741 4.599483 0.000000 4.693309 3.172437 6.106083 2.616525 4.731729 1.006266 6.621939 4.088118 4.938191 5.220247 5.930730 6.370089 6.961653 7.151138 2.116264 5.719156 4.505007 2.476313 4.867881 6.121672 6.844440 7.808885 8.109648 5.288693 0.000000 5.882251 2.498984 6.272354 3.284751 5.448978 1.014177 7.288285 4.557801 5.477746 6.090177 6.160434 7.198749 7.250759 7.710917 2.065823 6.212495 4.565417 3.599654 5.858176 6.078467 7.833341 7.926150 8.666505 6.591042 1.693024 0.000000 5.882075 6.270485 2.498962 5.450695 3.284737 7.289024 1.014187 4.557797 5.476026 6.088529 6.157412 7.196085 7.246919 7.707274 6.212514 2.065801 4.565339 5.860550 3.599646 6.075380 7.830863 7.921744 8.662431 6.590658 7.335734 7.870750 0.000000 4.694277 6.103075 3.172391 4.732733 2.616482 6.620947 1.006280 4.088227 4.937801 5.220240 5.929596 6.369682 6.960309 7.150119 5.717821 2.116222 4.504781 4.869882 2.476552 6.120268 6.844289 7.807207 8.108494 5.289681 6.470977 7.333650 1.692991 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5495468 0.4145792 0.3126037</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="184">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.13221 0.85955 0.93690 0.90020 1.17687 1.31938 0.98756 0.42492 0.54151 0.21217 1.13242 0.85930 0.96857 0.83074 1.13416 1.23554 1.05219 0.39941 0.43244 0.21577 1.13242 0.85930 0.96857 0.83076 1.13332 1.23640 1.05216 0.39935 0.43265 0.21561 1.15914 0.83122 0.82049 0.70108 1.12329 1.00158 0.99077 0.39853 0.19030 0.17190 1.15914 0.83122 0.82053 0.70107 1.12439 1.00064 0.99051 0.40020 0.18893 0.17145 1.15917 0.83125 0.82875 0.73673 1.13685 1.02373 0.97061 0.47934 0.30662 0.16088 1.15917 0.83125 0.82876 0.73677 1.13782 1.02270 0.97062 0.48076 0.30518 0.16088 1.17439 0.81402 0.72496 0.76163 0.87658 0.74294 0.93954 0.04460 0.01225 0.22108 1.17431 0.81392 0.75680 0.33159 0.90337 0.80317 0.91531 -0.18834 0.21846 -0.19865 1.17439 0.81382 0.77244 0.32752 0.92181 0.83168 0.80305 -0.03685 0.20519 0.00253 1.17438 0.81400 0.75556 0.54824 0.93439 0.74923 0.93872 0.09008 0.22931 0.17069 1.17428 0.81410 0.74546 0.51958 0.90466 0.81489 0.93821 0.05036 0.27718 0.17149 1.17435 0.81415 0.75252 0.51873 0.92425 0.77238 0.93532 0.01885 0.24574 0.09387 1.17439 0.81413 0.75676 0.51245 0.94581 0.75759 0.91442 0.13716 0.23548 -0.03894 1.17449 0.81449 0.79617 0.12248 0.80205 0.83269 0.86756 0.14770 0.12442 0.07033 1.17449 0.81449 0.79617 0.12250 0.80168 0.83300 0.86763 0.14775 0.12444 0.07025 0.48319 0.20775 0.49288 0.18144 0.49288 0.18152 0.51450 0.23060 0.51826 0.25711 0.51814 0.24782 0.51791 0.25053 0.47972 0.15342 0.50435 0.21042 0.49411 0.18074 0.49411 0.18076 0.50435 0.21041</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1973 0.0046 8.3584</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.8105 -90.6696 -82.7808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0247 -11.4451 -0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9431 -5.9160 1.9728 0.0247 -11.4451 -0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.5749 -0.3073 37.7679 -60.8305 0.2047 40.5695 39.1472 0.1101 36.3482 -0.0188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2277.2010 -1526.7061 -585.0745 -0.8107 -98.2803 0.5503 -0.5936 -36.8682 -0.2823 -516.6796 -493.6907 -403.3823 0.2693 -108.0809 -0.0129</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="0.862856"
                                 y3="0.002926"
                                 z3="2.274331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.074462"
                                 y3="2.10686"
                                 z3="-1.434256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.055648"
                                 y3="-2.116447"
                                 z3="-1.437639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.181912"
                                 y3="1.215777"
                                 z3="0.54576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.179311"
                                 y3="-1.216812"
                                 z3="0.545681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.307191"
                                 y3="3.280338"
                                 z3="0.568248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.293525"
                                 y3="-3.287419"
                                 z3="0.565787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.669845"
                                 y3="0.000155"
                                 z3="-0.100754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.861148"
                                 y3="0.001791"
                                 z3="-0.136375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.616643"
                                 y3="0.00307"
                                 z3="1.063487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.566233"
                                 y3="0.001557"
                                 z3="-1.359666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.025649"
                                 y3="0.004272"
                                 z3="1.059236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.980775"
                                 y3="0.002764"
                                 z3="-1.389015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.709615"
                                 y3="0.004135"
                                 z3="-0.179307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.867861"
                                 y3="2.188983"
                                 z3="-0.186599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.855939"
                                 y3="-2.195049"
                                 z3="-0.188617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.064416"
                                 y3="-0.000383"
                                 z3="-1.131973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.873497"
                                 y3="1.38956"
                                 z3="1.504329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.873723"
                                 y3="-1.387921"
                                 z3="1.505632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994639"
                                 y3="0.000318"
                                 z3="-2.294087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.588762"
                                 y3="0.005273"
                                 z3="2.002064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.508097"
                                 y3="0.002574"
                                 z3="-2.348278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.804748"
                                 y3="0.005038"
                                 z3="-0.192038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.46387"
                                 y3="0.003482"
                                 z3="3.059156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.268873"
                                 y3="3.314498"
                                 z3="1.584382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.797562"
                                 y3="4.014512"
                                 z3="0.064453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.777145"
                                 y3="-4.025122"
                                 z3="0.060615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.261926"
                                 y3="-3.318832"
                                 z3="1.582244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1212999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.177643 0.000000 5.175724 4.223350 0.000000 2.939394 2.347581 3.975047 0.000000 2.940482 3.970924 2.347524 2.432590 0.000000 4.868403 2.332646 5.762998 2.351419 4.636483 0.000000 4.869110 5.757292 2.332698 4.638411 2.351445 6.567772 0.000000 2.826695 2.861709 2.861418 1.468989 1.469163 3.726669 3.726762 0.000000 2.410707 3.838440 3.832482 2.472482 2.472583 4.613431 4.611280 1.531409 0.000000 1.426302 4.928378 4.922774 3.093640 3.094122 5.136363 5.134631 2.565832 1.417901 0.000000 3.701442 4.206248 4.196431 3.557707 3.557074 5.428690 5.424248 2.566107 1.411943 2.423678 0.000000 2.480752 6.053884 6.045776 4.408511 4.408682 6.277966 6.274738 3.873277 2.472763 1.409013 2.825064 0.000000 4.231511 5.475828 5.464337 4.747917 4.747287 6.521960 6.516502 3.871260 2.462098 2.806355 1.414848 2.448663 0.000000 3.758242 6.281075 6.270448 5.091251 5.090965 6.891611 6.886740 4.380167 2.848791 2.434147 2.446904 1.414850 1.412304 0.000000 4.276895 1.267310 4.487437 1.397857 3.551024 1.397806 5.544209 2.496713 3.497688 4.299150 4.237206 5.501954 5.452947 5.990146 0.000000 4.276570 4.483948 1.267327 3.553499 1.397843 5.545839 1.397813 2.496689 3.494481 4.296314 4.231748 5.497640 5.446571 5.984303 4.384048 0.000000 3.913732 2.356276 2.356629 2.075485 2.075433 3.898509 3.898424 1.104129 2.167722 3.465276 2.640485 4.640049 4.053351 4.868159 2.516461 2.516543 0.000000 2.351718 3.254553 4.727023 1.021849 2.793869 2.550837 4.977095 2.132654 2.761668 2.884006 4.010150 4.161787 5.014984 5.075328 2.118271 4.084199 2.986383 0.000000 2.353945 4.722098 3.254311 2.792056 1.021846 4.972541 2.550930 2.132790 2.763560 2.886567 4.011728 4.164441 5.016985 5.077778 4.079975 2.118179 2.986400 2.777481 0.000000 4.570318 3.820499 3.810308 3.778815 3.777796 5.463843 5.458948 2.753401 2.161837 3.414703 1.095383 3.920432 2.182635 3.441424 4.174406 4.168744 2.364364 4.455097 4.455989 0.000000 2.739471 6.949610 6.942090 5.132784 5.133134 6.895227 6.892461 4.749485 3.465951 2.184076 3.923247 1.098190 3.445152 2.184717 6.271648 6.267796 5.610196 4.698484 4.701192 5.018606 0.000000 5.325957 6.035597 6.022854 5.643005 5.642136 7.284741 7.278369 4.744110 3.449471 3.900993 2.179035 3.441499 1.094648 2.178313 6.193074 6.185997 4.731521 5.997056 5.998870 2.514043 4.351091 0.000000 4.649891 7.299609 7.288158 6.152262 6.151919 7.866721 7.861301 5.475356 3.943993 3.426421 3.442578 2.175058 2.181659 1.095207 7.020922 7.014637 5.943954 6.085805 6.088304 4.351501 2.508526 2.516085 0.000000 0.988519 6.093828 6.091164 3.845384 3.846178 5.582411 5.582557 3.812844 3.251876 2.001508 4.420008 2.537486 4.699705 3.940941 5.139238 5.138356 4.894672 3.130812 3.132695 5.373769 2.373313 5.780935 4.661730 0.000000 4.609800 3.257047 6.218781 2.581637 4.774810 1.017430 6.680079 4.047399 4.871557 5.131678 5.860975 6.266206 6.882404 7.057721 2.136345 5.802512 4.451711 2.378837 4.905648 6.056139 6.740721 7.733566 8.009014 5.202994 0.000000 5.863023 2.531430 6.355735 3.267246 5.497005 1.016506 7.336456 4.546375 5.434006 6.047721 6.097100 7.140126 7.183027 7.647607 2.063959 6.285646 4.533719 3.558881 5.913073 6.004769 7.785465 7.853550 8.598649 6.573918 1.754912 0.000000 5.863046 6.350560 2.531475 5.499742 3.267257 7.338140 1.016510 4.546384 5.430655 6.044622 6.090671 7.134821 7.174882 7.640061 6.285142 2.063954 4.533678 5.918359 3.558921 5.997928 7.780622 7.844066 8.590176 6.573211 7.513337 8.039661 0.000000 4.612735 6.210680 3.256989 4.775292 2.581668 6.676772 1.017433 4.047577 4.871733 5.132976 5.859575 6.266978 6.880937 7.057229 5.798286 2.136273 4.451192 4.909457 2.379369 6.053752 6.742142 7.731359 8.008375 5.205824 6.633334 7.507898 1.754893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5425690 0.4125449 0.3131883</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= 180 181 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7260 NPrTT= 37500 LenC2= 6643 LenP2D= 22088.</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= 184 RedAO= T EigKep= 7.14D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-793.499346166718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.324478185837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174867980880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.757106726773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432628540936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.828527552553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071420825780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.886638481917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058110929364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.895661743780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009023261862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896049134372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387390592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896087464109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038329737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896090959684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003495574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105150845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014191161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105280698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105469902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105641262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105658260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105659105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105659099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.896105659112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-793.896105659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.907817142526e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.066229698673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.377208734920e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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">8.64502017e-01 1.82809608e-03 3.28846085e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 7 7 7 7 6 6 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">-0.015356741 -0.000013533 0.024600609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012135581 -0.004877386 -0.063729136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012020669 0.004784123 -0.063758554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005683899 0.006718024 -0.013457191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005645615 -0.006763673 -0.013467623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333950 -0.008910400 -0.002765717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376622 0.008910538 -0.002765759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012299170 0.000000642 0.012267600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881029 -0.000004818 -0.010686322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005220726 0.000002479 -0.007345365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614165 -0.000005123 -0.007610515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963900 -0.000004119 -0.001850580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005340349 0.000004327 -0.010452174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013242737 0.000016625 -0.000886451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013448823 0.006876032 0.057440179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013366932 -0.006783544 0.057474494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005763590 0.000009180 0.022443663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001454532 0.000403695 0.002645912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444815 -0.000390879 0.002646363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474704 -0.000003123 0.000123045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003774920 0.000007032 0.007771867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002439446 0.000002265 -0.003303669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360160 0.000003795 -0.000072879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647684 -0.000000911 -0.000212793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002615345 -0.002143650 0.014670754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176917 0.003189524 -0.007195576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212330 -0.003195891 -0.007193237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572107 0.002168769 0.014669057</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063758554</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015113801</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910102303224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910186914641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084611417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910181710476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005204165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910187753512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006043035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278077034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090323522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278338027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278430432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278568606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278589649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278590203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278590309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910278590330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-793.910278590</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.902399353742e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.055158176878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372074855896e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.818119 -18.710974 -18.710950 -14.008842 -14.008789 -14.007613 -14.007579 -10.015218 -10.015177 -9.979252 -9.970745 -9.921041 -9.919787 -9.917248 -9.909762 -9.907761 -0.989331 -0.943618 -0.938992 -0.857320 -0.826538 -0.813829 -0.787763 -0.783043 -0.699897 -0.681214 -0.629654 -0.582613 -0.552312 -0.548074 -0.538304 -0.505833 -0.500927 -0.494457 -0.481823 -0.466648 -0.445027 -0.426111 -0.414376 -0.410026 -0.392294 -0.369496 -0.368322 -0.357789 -0.353823 -0.348284 -0.334088 -0.326422 -0.323255 -0.308222 -0.303041 -0.238795 -0.217867 -0.216318 -0.212370 -0.209754 -0.199242 -0.198444 -0.191805 -0.046312 -0.037247 0.007540 0.017922 0.027756 0.052348 0.054187 0.073337 0.093473 0.101981 0.113097 0.113984 0.125599 0.127910 0.130476 0.137102 0.151612 0.161318 0.176248 0.189072 0.195677 0.204592 0.210950 0.219500 0.242961 0.247993 0.261694 0.264493 0.267632 0.282228 0.292592 0.305788 0.313982 0.329500 0.338817 0.341141 0.350646 0.359720 0.359903 0.369193 0.373778 0.385656 0.391205 0.399377 0.403643 0.410806 0.416700 0.443825 0.451974 0.461826 0.465850 0.473978 0.484081 0.490738 0.503022 0.515199 0.515565 0.527947 0.529103 0.541326 0.584807 0.588581 0.599546 0.609789 0.635714 0.645228 0.677640 0.696154 0.696657 0.710986 0.718959 0.722216 0.761324 0.771235 0.798301 0.804013 0.808843 0.833031 0.835106 0.845669 0.850553 0.887840 0.915477 0.918089 0.925482 0.937862 0.943541 0.959904 0.981404 1.010629 1.055727 1.075540 1.082151 1.094236 1.128034 1.130082 1.168472 1.192702 1.215548 1.231382 1.286337 1.303064 1.367946 1.425284 1.466572 1.595581 1.683093 1.703033 1.738910 22.280389 22.378021 22.393592 22.524045 22.572151 22.646024 22.660688 22.674563 22.773544 31.446612 31.456608 31.495073 31.504041 41.505139 41.559841 41.570077</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.117280 29.118131 29.118135 22.045590 22.045604 22.046671 22.046674 15.961285 15.961287 15.955785 15.959186 15.954611 15.953823 15.956287 15.954757 15.955883 2.574881 2.300672 2.385035 2.100168 2.225078 2.028659 2.051929 1.580067 1.663940 1.733024 1.736677 1.531671 1.636214 1.814920 1.569864 1.447505 1.548014 1.466563 1.465412 1.468116 1.460344 1.468384 1.653699 1.373475 1.276199 1.481425 1.623704 1.438094 1.622125 1.844664 2.418072 1.942617 1.571106 1.685254 1.457034 1.264225 1.778605 1.609948 1.937079 2.090591 2.156600 2.354362 2.132965 1.479002 1.583787 1.509193 2.290823 2.332621 1.340099 1.393537 1.649372 1.837834 1.429441 1.366442 1.697473 1.398081 1.502078 1.282956 1.193154 2.114776 1.868755 1.778108 2.197552 1.653155 1.822142 1.571663 1.012486 1.389942 1.560618 1.320273 1.257924 1.243908 1.430358 1.824452 1.311039 1.261714 1.562788 1.728744 1.826192 1.566395 1.709609 2.035505 1.844046 2.286575 2.034963 2.485269 1.969377 1.743279 1.659293 1.846002 2.291891 2.260138 2.379796 2.092217 2.126150 2.662267 2.320428 1.993863 2.866640 3.111705 2.067344 2.318556 2.624205 2.125968 2.024940 1.947257 3.213270 2.178065 2.234753 2.571612 2.412900 2.256440 2.658347 2.427867 2.472892 2.743738 2.594659 2.619310 2.788603 2.723861 2.679380 3.004440 2.793321 2.542006 3.057317 2.951494 3.024853 3.232753 2.909262 2.980030 2.832016 2.934236 3.017255 2.819998 2.652934 2.506166 2.781386 2.806116 2.808498 3.147967 2.755457 2.726522 3.198278 2.841205 3.537393 3.224050 3.875735 3.009242 3.614195 4.970325 5.099496 5.038535 57.408701 57.396332 57.395359 57.408228 57.405964 57.404704 57.397646 57.389334 57.384367 80.073344 80.073969 80.077104 80.074524 105.844556 105.847508 105.846326</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.902399353742D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1680.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T23:38:57.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C 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="28">-0.491261 -0.260544 -0.260542 -0.388301 -0.388082 -0.633935 -0.633912 -0.311996 0.470061 0.184433 -0.404599 -0.410218 -0.250158 -0.209255 0.247615 0.247605 0.309064 0.325682 0.325598 0.254903 0.224633 0.234041 0.231565 0.366862 0.285230 0.325144 0.325127 0.285239</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.00761 -14.00758 -10.01522 -10.01518 -9.97925 -9.97074 -9.92104 -9.91979 -9.91725 -9.90976 -9.90776 -0.98933 -0.94362 -0.93899 -0.85732 -0.82654 -0.81383 -0.78776 -0.78304 -0.69990 -0.68121 -0.62965 -0.58261 -0.55231 -0.54807 -0.53830 -0.50583 -0.50093 -0.49446 -0.48182 -0.46665 -0.44503 -0.42611 -0.41438 -0.41003 -0.39229 -0.36950 -0.36832 -0.35779 -0.35382 -0.34828 -0.33409 -0.32642 -0.32325 -0.30822 -0.30304 -0.23879 -0.21787 -0.21632 -0.21237 -0.20975 -0.19924 -0.19844 -0.19181</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.04631 -0.03725 0.00754 0.01792 0.02776 0.05235 0.05419 0.07334 0.09347 0.10198 0.11310 0.11398 0.12560 0.12791 0.13048 0.13710 0.15161 0.16132 0.17625 0.18907 0.19568 0.20459 0.21095 0.21950 0.24296 0.24799 0.26169 0.26449 0.26763 0.28223 0.29259 0.30579 0.31398 0.32950 0.33882 0.34114 0.35065 0.35972 0.35990 0.36919 0.37378 0.38566 0.39120 0.39938 0.40364 0.41081 0.41670 0.44383 0.45197 0.46183 0.46585 0.47398 0.48408 0.49074 0.50302 0.51520 0.51556 0.52795 0.52910 0.54133 0.58481 0.58858 0.59955 0.60979 0.63571 0.64523 0.67764 0.69615 0.69666 0.71099 0.71896 0.72222 0.76132 0.77123 0.79830 0.80401 0.80884 0.83303 0.83511 0.84567 0.85055 0.88784 0.91548 0.91809 0.92548 0.93786 0.94354 0.95990 0.98140 1.01063 1.05573 1.07554 1.08215 1.09424 1.12803 1.13008 1.16847 1.19270 1.21555 1.23138 1.28634 1.30306 1.36795 1.42528 1.46657 1.59558 1.68309 1.70303 1.73891 22.28039 22.37802 22.39359 22.52404 22.57215 22.64602 22.66069 22.67456 22.77354 31.44661 31.45661 31.49507 31.50404 41.50514 41.55984 41.57008</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="184">1.13227 0.85950 0.93975 0.91089 1.16017 1.32159 0.97855 0.42448 0.54941 0.22455 1.13251 0.85923 0.97145 0.85169 1.13668 1.23557 1.01304 0.41721 0.44971 0.23117 1.13251 0.85923 0.97144 0.85174 1.13598 1.23645 1.01287 0.41737 0.44995 0.23080 1.15912 0.83123 0.82066 0.69128 1.13447 0.99911 0.99125 0.40473 0.17874 0.16318 1.15912 0.83123 0.82073 0.69116 1.13603 0.99812 0.99056 0.40730 0.17696 0.16205 1.15909 0.83138 0.81984 0.72229 1.16314 1.01626 0.97125 0.49729 0.29106 0.18010 1.15909 0.83138 0.81985 0.72229 1.16441 1.01521 0.97101 0.49907 0.28961 0.17975 1.17431 0.81403 0.72523 0.73248 0.87846 0.75233 0.95915 0.04425 0.00144 0.22711 1.17436 0.81394 0.75683 0.35722 0.89875 0.79409 0.90794 -0.17609 0.22040 -0.20303 1.17445 0.81384 0.76968 0.36610 0.91129 0.82750 0.78939 -0.03428 0.21400 0.00325 1.17440 0.81403 0.75553 0.55812 0.92743 0.74628 0.93483 0.08623 0.23034 0.16901 1.17432 0.81413 0.74507 0.53138 0.89806 0.80828 0.92995 0.04360 0.27877 0.16016 1.17439 0.81418 0.75286 0.52927 0.91629 0.76598 0.93025 0.01885 0.24912 0.09250 1.17442 0.81416 0.75647 0.52488 0.94024 0.75565 0.90474 0.13522 0.24066 -0.03418 1.17452 0.81452 0.79544 0.11839 0.79222 0.83015 0.86156 0.15012 0.13324 0.05700 1.17452 0.81452 0.79544 0.11837 0.79172 0.83048 0.86174 0.15013 0.13329 0.05685 0.49768 0.18528 0.49240 0.18850 0.49243 0.18871 0.51287 0.22926 0.51292 0.27036 0.51510 0.25292 0.51541 0.25474 0.48116 0.15507 0.49501 0.20760 0.48848 0.17316 0.48848 0.17318 0.49501 0.20759</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C 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="28">-0.501172 -0.298259 -0.298340 -0.373779 -0.373268 -0.651709 -0.651671 -0.308782 0.455588 0.164785 -0.396185 -0.383706 -0.243691 -0.212255 0.272843 0.272927 0.317045 0.319098 0.318863 0.257869 0.216716 0.231977 0.229846 0.363765 0.297389 0.338364 0.338340 0.297401</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">1.26289591e+00 4.91470283e-03 3.48846413e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2100 0.0125 8.8668</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4300</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9759 -82.6669 -83.8686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0147 -11.7786 -0.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4721 1.8369 0.6352 0.0147 -11.7786 -0.0123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.5186 -0.1755 41.6216 -62.8328 0.1632 35.7158 42.8989 0.1610 45.4591 -0.0298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2360.6416 -1318.4045 -610.5872 -0.1352 -84.4883 0.3463 -0.7703 -44.8638 -0.7325 -555.8354 -505.6736 -403.2232 0.2259 -110.6525 0.2110</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">-793.9102786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.781E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.549E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8379378,1.3656838,0.472254,0.0109329,-8.7570814,-0.0091418</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2628959 0.0049147 3.4884641</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="0.86285571"
                        y3="0.00292616"
                        z3="2.27433061">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000074690 0.000011872 0.000067485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000041323 0.000004485 -0.000208941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000066940 0.000005648 -0.000212029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000053975 0.000045331 -0.000175049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010222 -0.000048147 -0.000175323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007564 0.000028819 -0.000015262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004101 -0.000024409 -0.000011125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000101232 -0.000001682 0.000150383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031076 -0.000002194 -0.000063140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000063175 -0.000010685 -0.000067009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006291 0.000008682 0.000029053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024175 0.000000180 0.000015445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007817 -0.000000718 0.000007987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001103 0.000000105 -0.000004152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000057458 -0.000126405 0.000324695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000127870 0.000105014 0.000310966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004936 -0.000004051 -0.000017790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000035929 0.000012081 0.000014969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000028890 -0.000007356 0.000014372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005902 -0.000001438 -0.000001818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002686 0.000000273 0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000397 -0.000000877 0.000002991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002217 0.000000820 0.000005035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018431 0.000000521 0.000001513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000384 -0.000015631 0.000015655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014429 -0.000013295 -0.000013326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012779 0.000014377 -0.000013428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005919 0.000018684 0.000016067</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.07446205"
                        y3="2.10686018"
                        z3="-1.43425563"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.05564769"
                        y3="-2.11644663"
                        z3="-1.43763934"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.1819118"
                        y3="1.21577697"
                        z3="0.54576004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.17931121"
                        y3="-1.21681162"
                        z3="0.54568075"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.30719133"
                        y3="3.28033815"
                        z3="0.56824832"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.29352516"
                        y3="-3.28741915"
                        z3="0.56578721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66984549"
                        y3="0.00015522"
                        z3="-0.10075375"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86114838"
                        y3="0.00179084"
                        z3="-0.13637549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.61664262"
                        y3="0.00307015"
                        z3="1.06348731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56623278"
                        y3="0.00155655"
                        z3="-1.35966567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.02564889"
                        y3="0.00427221"
                        z3="1.05923617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98077535"
                        y3="0.0027637"
                        z3="-1.38901501"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.70961525"
                        y3="0.00413531"
                        z3="-0.17930716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86786061"
                        y3="2.18898285"
                        z3="-0.18659894"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.85593874"
                        y3="-2.19504872"
                        z3="-0.18861711"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.06441629"
                        y3="-0.00038252"
                        z3="-1.13197334"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.87349692"
                        y3="1.38956048"
                        z3="1.50432902"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87372269"
                        y3="-1.38792053"
                        z3="1.5056318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99463916"
                        y3="0.00031776"
                        z3="-2.29408671"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58876242"
                        y3="0.00527255"
                        z3="2.00206392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5080973"
                        y3="0.00257399"
                        z3="-2.34827801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.80474771"
                        y3="0.00503842"
                        z3="-0.19203753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.46387002"
                        y3="0.00348244"
                        z3="3.05915609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.26887296"
                        y3="3.31449784"
                        z3="1.58438201"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.79756171"
                        y3="4.01451181"
                        z3="0.0644533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.77714464"
                        y3="-4.02512221"
                        z3="0.06061549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.26192632"
                        y3="-3.31883218"
                        z3="1.58224364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1212999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N4O3)]</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="0.86286"
                        y3="0.00293"
                        z3="2.27433"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.07446"
                        y3="2.10686"
                        z3="-1.43426"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.05565"
                        y3="-2.11645"
                        z3="-1.43764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.18191"
                        y3="1.21578"
                        z3="0.54576"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.17931"
                        y3="-1.21681"
                        z3="0.54568"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.30719"
                        y3="3.28034"
                        z3="0.56825"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.29353"
                        y3="-3.28742"
                        z3="0.56579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66985"
                        y3="0.00016"
                        z3="-0.10075"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86115"
                        y3="0.00179"
                        z3="-0.13638"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.61664"
                        y3="0.00307"
                        z3="1.06349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56623"
                        y3="0.00156"
                        z3="-1.35967"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.02565"
                        y3="0.00427"
                        z3="1.05924"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98078"
                        y3="0.00276"
                        z3="-1.38902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.70962"
                        y3="0.00414"
                        z3="-0.17931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86786"
                        y3="2.18898"
                        z3="-0.1866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.85594"
                        y3="-2.19505"
                        z3="-0.18862"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.06442"
                        y3="-0.00038"
                        z3="-1.13197"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8735"
                        y3="1.38956"
                        z3="1.50433"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87372"
                        y3="-1.38792"
                        z3="1.50563"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99464"
                        y3="0.00032"
                        z3="-2.29409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58876"
                        y3="0.00527"
                        z3="2.00206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5081"
                        y3="0.00257"
                        z3="-2.34828"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.80475"
                        y3="0.00504"
                        z3="-0.19204"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.46387"
                        y3="0.00348"
                        z3="3.05916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.26887"
                        y3="3.3145"
                        z3="1.58438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.79756"
                        y3="4.01451"
                        z3="0.06445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.77715"
                        y3="-4.02512"
                        z3="0.06062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.26193"
                        y3="-3.31883"
                        z3="1.58224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1212999999999</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/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28817.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=000238943-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=3GB</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">000238943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 14 12 12 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="28">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 0 2 2 2 2 0 0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000316 0.000086 0.031963 0.008167</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">-2.251412e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1098.9330939938</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.862856"
                                 y3="0.002926"
                                 z3="2.274331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.074462"
                                 y3="2.10686"
                                 z3="-1.434256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.055648"
                                 y3="-2.116447"
                                 z3="-1.437639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.181912"
                                 y3="1.215777"
                                 z3="0.54576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.179311"
                                 y3="-1.216812"
                                 z3="0.545681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.307191"
                                 y3="3.280338"
                                 z3="0.568248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.293525"
                                 y3="-3.287419"
                                 z3="0.565787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.669845"
                                 y3="0.000155"
                                 z3="-0.100754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.861148"
                                 y3="0.001791"
                                 z3="-0.136375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.616643"
                                 y3="0.00307"
                                 z3="1.063487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.566233"
                                 y3="0.001557"
                                 z3="-1.359666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.025649"
                                 y3="0.004272"
                                 z3="1.059236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.980775"
                                 y3="0.002764"
                                 z3="-1.389015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.709615"
                                 y3="0.004135"
                                 z3="-0.179307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.867861"
                                 y3="2.188983"
                                 z3="-0.186599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.855939"
                                 y3="-2.195049"
                                 z3="-0.188617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.064416"
                                 y3="-0.000383"
                                 z3="-1.131973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.873497"
                                 y3="1.38956"
                                 z3="1.504329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.873723"
                                 y3="-1.387921"
                                 z3="1.505632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994639"
                                 y3="0.000318"
                                 z3="-2.294087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.588762"
                                 y3="0.005273"
                                 z3="2.002064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.508097"
                                 y3="0.002574"
                                 z3="-2.348278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.804748"
                                 y3="0.005038"
                                 z3="-0.192038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.46387"
                                 y3="0.003482"
                                 z3="3.059156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.268873"
                                 y3="3.314498"
                                 z3="1.584382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.797562"
                                 y3="4.014512"
                                 z3="0.064453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.777145"
                                 y3="-4.025122"
                                 z3="0.060615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.261926"
                                 y3="-3.318832"
                                 z3="1.582244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1212999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.177644 0.000000 5.175725 4.223350 0.000000 2.939395 2.347581 3.975048 0.000000 2.940483 3.970925 2.347524 2.432590 0.000000 4.868403 2.332646 5.762998 2.351419 4.636484 0.000000 4.869110 5.757292 2.332697 4.638411 2.351444 6.567772 0.000000 2.826696 2.861710 2.861418 1.468989 1.469164 3.726670 3.726762 0.000000 2.410707 3.838439 3.832482 2.472481 2.472583 4.613430 4.611279 1.531408 0.000000 1.426302 4.928378 4.922774 3.093640 3.094122 5.136363 5.134631 2.565832 1.417901 0.000000 3.701442 4.206248 4.196432 3.557707 3.557075 5.428690 5.424248 2.566107 1.411944 2.423678 0.000000 2.480752 6.053884 6.045776 4.408511 4.408682 6.277966 6.274738 3.873276 2.472763 1.409013 2.825064 0.000000 4.231511 5.475828 5.464337 4.747917 4.747287 6.521959 6.516502 3.871259 2.462098 2.806354 1.414847 2.448663 0.000000 3.758241 6.281074 6.270449 5.091251 5.090964 6.891611 6.886740 4.380166 2.848791 2.434147 2.446904 1.414849 1.412304 0.000000 4.276896 1.267311 4.487437 1.397858 3.551024 1.397806 5.544209 2.496714 3.497688 4.299151 4.237207 5.501955 5.452947 5.990146 0.000000 4.276570 4.483948 1.267327 3.553499 1.397844 5.545840 1.397812 2.496690 3.494481 4.296314 4.231748 5.497641 5.446571 5.984303 4.384049 0.000000 3.913732 2.356277 2.356629 2.075485 2.075433 3.898509 3.898423 1.104128 2.167722 3.465275 2.640485 4.640049 4.053351 4.868158 2.516462 2.516543 0.000000 2.351718 3.254553 4.727023 1.021849 2.793869 2.550837 4.977095 2.132654 2.761667 2.884006 4.010150 4.161787 5.014983 5.075327 2.118272 4.084199 2.986382 0.000000 2.353946 4.722098 3.254311 2.792056 1.021846 4.972541 2.550929 2.132791 2.763560 2.886567 4.011729 4.164441 5.016985 5.077778 4.079975 2.118179 2.986400 2.777481 0.000000 4.570319 3.820499 3.810308 3.778815 3.777796 5.463842 5.458948 2.753401 2.161838 3.414703 1.095383 3.920433 2.182635 3.441425 4.174406 4.168745 2.364364 4.455097 4.455990 0.000000 2.739470 6.949609 6.942090 5.132784 5.133134 6.895226 6.892461 4.749485 3.465950 2.184075 3.923247 1.098190 3.445152 2.184716 6.271648 6.267796 5.610195 4.698483 4.701192 5.018607 0.000000 5.325957 6.035596 6.022854 5.643005 5.642136 7.284740 7.278368 4.744109 3.449472 3.900992 2.179034 3.441498 1.094648 2.178313 6.193074 6.185997 4.731520 5.997056 5.998870 2.514043 4.351091 0.000000 4.649892 7.299609 7.288158 6.152262 6.151919 7.866721 7.861301 5.475356 3.943994 3.426421 3.442578 2.175059 2.181659 1.095207 7.020923 7.014638 5.943954 6.085805 6.088304 4.351501 2.508527 2.516084 0.000000 0.988518 6.093828 6.091163 3.845384 3.846177 5.582411 5.582556 3.812844 3.251876 2.001508 4.420008 2.537486 4.699705 3.940941 5.139238 5.138356 4.894671 3.130812 3.132695 5.373769 2.373313 5.780935 4.661730 0.000000 4.609801 3.257048 6.218781 2.581637 4.774811 1.017430 6.680079 4.047400 4.871557 5.131678 5.860976 6.266206 6.882403 7.057721 2.136345 5.802512 4.451712 2.378838 4.905649 6.056139 6.740721 7.733566 8.009014 5.202995 0.000000 5.863023 2.531430 6.355736 3.267246 5.497005 1.016506 7.336456 4.546376 5.434006 6.047722 6.097100 7.140126 7.183027 7.647607 2.063959 6.285646 4.533719 3.558882 5.913073 6.004769 7.785465 7.853550 8.598650 6.573919 1.754912 0.000000 5.863047 6.350559 2.531475 5.499741 3.267257 7.338140 1.016510 4.546384 5.430655 6.044622 6.090671 7.134822 7.174882 7.640061 6.285142 2.063954 4.533677 5.918358 3.558921 5.997928 7.780622 7.844066 8.590176 6.573211 7.513337 8.039661 0.000000 4.612735 6.210680 3.256988 4.775291 2.581667 6.676772 1.017433 4.047577 4.871733 5.132976 5.859575 6.266977 6.880937 7.057228 5.798286 2.136273 4.451192 4.909456 2.379368 6.053752 6.742142 7.731359 8.008375 5.205823 6.633334 7.507898 1.754893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N4O3</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="-1.129818"
                                 y3="-0.007843"
                                 z3="2.149821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.010848"
                                 y3="-2.102842"
                                 z3="-1.39351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.987784"
                                 y3="2.120445"
                                 z3="-1.391234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.008936"
                                 y3="-1.215875"
                                 z3="0.535376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.003771"
                                 y3="1.216707"
                                 z3="0.53901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.13342"
                                 y3="-3.27938"
                                 z3="0.616955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.112965"
                                 y3="3.288356"
                                 z3="0.624154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.532221"
                                 y3="0.000311"
                                 z3="-0.13661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.994438"
                                 y3="-0.002749"
                                 z3="-0.257076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.815302"
                                 y3="-0.006729"
                                 z3="0.899043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.630606"
                                 y3="-0.001189"
                                 z3="-1.517581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.221903"
                                 y3="-0.009288"
                                 z3="0.816664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.041342"
                                 y3="-0.003717"
                                 z3="-1.625326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.836138"
                                 y3="-0.00778"
                                 z3="-0.457899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.735468"
                                 y3="-2.187213"
                                 z3="-0.159361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.71904"
                                 y3="2.196803"
                                 z3="-0.155085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.983366"
                                 y3="0.002924"
                                 z3="-1.14436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.648026"
                                 y3="-1.39153"
                                 z3="1.475091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.645242"
                                 y3="1.385944"
                                 z3="1.480809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.008079"
                                 y3="0.002137"
                                 z3="-2.418865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.836428"
                                 y3="-0.012382"
                                 z3="1.726812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.514661"
                                 y3="-0.002463"
                                 z3="-2.612353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.928879"
                                 y3="-0.009722"
                                 z3="-0.53134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.773425"
                                 y3="-0.01027"
                                 z3="2.900109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.038851"
                                 y3="-3.315245"
                                 z3="1.629346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.651748"
                                 y3="-4.012251"
                                 z3="0.139964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.623073"
                                 y3="4.027355"
                                 z3="0.147747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.025018"
                                 y3="3.31807"
                                 z3="1.637343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1212999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,8,15,16,6,7,4,5,1,2,3/E:(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.1,16.1/rA:28OO1O1NNNNCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s1s9;s9;s10;s11;s12s13;s2s4s6;s3s5s7;s8;s4;s5;s11;s12;s13;s14;s1;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5425689 0.4125449 0.3131883</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= 7260 NPrTT= 37500 LenC2= 6643 LenP2D= 22088.</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= 184 RedAO= T EigKep= 7.14D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-793.515015746752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.200814268147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.314201478605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.750359114257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549544846110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.885854789575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135495675318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.903134023900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017279234325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.909819303349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006685279450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910125910111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306606762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910146159008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020248897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910149692756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003533748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910279564758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129872002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910279327809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000236949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910279872443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000544633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910279977183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910280006133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910280007557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910280007651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-793.910280007691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-793.910280008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.902399358642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.055158188907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372074879041e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   402653184 MDV=   257681789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681789 LenY=   257647492</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652716 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=148022808.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 2.82D+02 6.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.03D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 5.06D-01 7.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.54D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 5.86D-08 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 9.86D-12 3.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 2.07D-15 5.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 133.78 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">149.834 0.045 112.036 -0.607 -0.127 139.472</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">246.841 0.171 156.289 -12.261 -0.489 314.407</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">PT1425S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T23:45:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.81812 -18.71097 -18.71095 -14.00884 -14.00879 -14.00761 -14.00758 -10.01522 -10.01518 -9.97925 -9.97075 -9.92104 -9.91978 -9.91724 -9.90976 -9.90776 -0.98933 -0.94362 -0.93899 -0.85732 -0.82654 -0.81383 -0.78776 -0.78305 -0.69990 -0.68121 -0.62965 -0.58262 -0.55231 -0.54807 -0.53830 -0.50584 -0.50093 -0.49446 -0.48182 -0.46665 -0.44503 -0.42611 -0.41438 -0.41003 -0.39229 -0.36949 -0.36832 -0.35779 -0.35382 -0.34829 -0.33409 -0.32642 -0.32326 -0.30822 -0.30304 -0.23879 -0.21787 -0.21632 -0.21237 -0.20975 -0.19924 -0.19844 -0.19180</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.04631 -0.03724 0.00754 0.01792 0.02775 0.05235 0.05419 0.07334 0.09348 0.10198 0.11310 0.11399 0.12560 0.12791 0.13048 0.13710 0.15161 0.16133 0.17626 0.18908 0.19569 0.20466 0.21095 0.21950 0.24296 0.24801 0.26172 0.26451 0.26761 0.28222 0.29258 0.30581 0.31404 0.32950 0.33883 0.34115 0.35064 0.35970 0.35988 0.36919 0.37376 0.38564 0.39122 0.39942 0.40368 0.41081 0.41669 0.44383 0.45197 0.46182 0.46585 0.47398 0.48407 0.49075 0.50306 0.51521 0.51556 0.52794 0.52912 0.54133 0.58480 0.58859 0.59955 0.60979 0.63573 0.64523 0.67764 0.69615 0.69667 0.71097 0.71896 0.72221 0.76133 0.77122 0.79831 0.80399 0.80883 0.83305 0.83510 0.84567 0.85055 0.88783 0.91547 0.91808 0.92548 0.93786 0.94354 0.95990 0.98141 1.01061 1.05572 1.07555 1.08216 1.09425 1.12802 1.13008 1.16849 1.19269 1.21554 1.23137 1.28637 1.30307 1.36797 1.42532 1.46658 1.59558 1.68310 1.70304 1.73893 22.28039 22.37802 22.39359 22.52405 22.57215 22.64602 22.66069 22.67457 22.77355 31.44661 31.45661 31.49507 31.50404 41.50513 41.55984 41.57008</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C 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="28">-0.501191 -0.298276 -0.298362 -0.373795 -0.373298 -0.651681 -0.651645 -0.308752 0.455709 0.164962 -0.396489 -0.383712 -0.243670 -0.212289 0.272831 0.272933 0.317018 0.319111 0.318877 0.257916 0.216723 0.231972 0.229856 0.363769 0.297388 0.338360 0.338336 0.297400</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.137422 -0.298276 -0.298362 -0.054684 -0.054421 -0.015933 -0.015909 0.008266 0.455709 0.164962 -0.138573 -0.166989 -0.011698 0.017567 0.272831 0.272933</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">-1.45452869e+00 -1.18624088e-02 3.41297170e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49833528e+02 4.53563528e-02 1.12036161e+02 -6.07454081e-01 -1.26958731e-01 1.39471951e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-20.5750 -7.1536 0.0003 0.0005 0.0005 5.5507 7.4952 35.1527 45.6112</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-20.3002 35.1302 45.5986 59.0969 68.8463 96.0461 139.8009 200.8329 203.0259 230.7236 293.1720 301.3212 314.4689 325.6851 352.4001 373.6652 415.6426 447.3912 467.4920 478.2677 501.1688 508.2767 526.0248 557.4181 573.2137 580.0823 615.1023 648.6596 655.5524 711.2143 716.2528 745.0693 752.8982 760.7541 846.1778 871.1895 921.7110 941.4708 977.4515 979.1214 1034.9804 1037.1312 1038.1346 1080.6340 1116.7790 1117.5773 1154.6663 1173.1073 1210.7864 1222.9398 1263.5990 1270.9257 1318.4068 1333.5928 1365.5288 1398.9122 1444.1782 1451.8904 1488.3844 1511.8160 1597.4038 1599.6117 1602.0555 1619.6907 1647.3153 1657.8418 3059.5873 3112.2880 3139.2523 3151.4805 3170.1855 3537.6422 3538.2795 3545.4547 3546.3314 3589.5108 3700.7288 3700.7784</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">7.2420 7.4951 5.1125 4.3716 4.2844 5.7399 5.2619 4.0236 8.0599 6.0036 1.3122 2.4594 1.5511 2.7289 4.2643 1.1829 4.3029 2.9653 1.1691 1.2396 3.1986 2.3640 1.2141 4.0075 3.3602 6.1776 1.7456 3.5494 4.4147 8.7271 8.2176 3.6392 1.3004 5.1934 1.4350 5.4507 2.6559 1.6429 2.4438 1.3386 2.4968 2.5220 1.9121 2.2310 3.6955 3.8011 1.3188 1.0614 2.4652 2.7143 1.3095 1.3998 1.6068 1.8815 1.9734 4.3851 2.2780 2.1817 2.5112 2.0942 1.3239 1.5272 3.5962 6.6587 3.5158 4.4529 1.0853 1.0891 1.0875 1.0938 1.1005 1.0651 1.0627 1.0572 1.0593 1.0660 1.1040 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0018 0.0054 0.0063 0.0090 0.0120 0.0312 0.0606 0.0956 0.1957 0.1883 0.0664 0.1316 0.0904 0.1705 0.3120 0.0973 0.4380 0.3497 0.1505 0.1671 0.4733 0.3598 0.1979 0.7337 0.6505 1.2248 0.3891 0.8799 1.1178 2.6009 2.4839 1.1903 0.4343 1.7709 0.6054 2.4374 1.3294 0.8580 1.3757 0.7561 1.5758 1.5983 1.2142 1.5350 2.7156 2.7972 1.0359 0.8606 2.1293 2.3917 1.2319 1.3321 1.6455 1.9715 2.1681 5.0561 2.7992 2.7096 3.2776 2.8202 1.9904 2.3023 5.4381 10.2921 5.6211 7.2107 5.9859 6.2154 6.3144 6.4003 6.5163 7.8535 7.8384 7.8296 7.8492 8.0924 8.9079 8.9082</array>
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               <property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N4O3/c10-8(15)12-7(13-9(11)16)5-3-1-2-4-6(5)14/h1-4,7,12-14H,10-11H2">
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         </module>
      </module>
   </module>
</module>
