<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.2342"
                        y3="0.1051"
                        z3="-0.0006"/>
                  <atom elementType="N" id="a2" x3="1.5341" y3="1.2198" z3="0.0002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.1858"
                        y3="-0.9051"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.8386"
                        y3="0.8538"
                        z3="-0.0002"/>
                  <atom elementType="C" id="a5" x3="0.3780" y3="0.4823" z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8113"
                        y3="-0.8405"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9686"
                        y3="0.8477"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9032"
                        y3="-0.1929"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1413"
                        y3="-1.8732"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5861"
                        y3="0.3467"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4992"
                        y3="-1.5299"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5874"
                        y3="1.4862"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2155"
                        y3="1.9013"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.5976"
                        y3="2.2291"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1626"
                        y3="-2.9151"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2446"
                        y3="-2.3218"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.6550"
                        y3="0.2508"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.0263"
                        y3="1.8517"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2447"
                        y3="1.9904"
                        z3="0.9098"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.6812"
                        y3="1.5397"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2441"
                        y3="1.9908"
                        z3="-0.9099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/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-6799.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=000080384.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 12 5 10 14 6 10 10 17 18 6 7 9 8 13 11 11 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.364 1.4255 1.3713 1.3671 1.0113 1.376 1.3142 1.3513 1.0149 1.0154 1.392 1.3953 1.405 1.3987 1.0821 1.3967 1.4006 1.0853 1.0875 1.0954 1.0951 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">8 5 5 10 6 10 10 17 2 2 6 3 3 5 5 5 8 1 1 7 6 6 11 2 2 3 8 8 9 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 10 14 14 10 17 18 18 6 7 7 5 9 9 8 13 13 7 11 11 11 15 15 3 4 4 9 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">116.9652 107.7746 126.1347 126.0907 105.0424 121.5085 122.6941 115.7973 104.3978 132.2837 123.3185 110.8277 129.9987 119.1736 116.7465 118.3703 124.8832 119.3082 119.4331 121.2587 118.5015 121.0496 120.4489 111.9575 118.2677 129.7748 121.0012 119.9194 119.0794 111.6288 107.1455 111.6216 106.8754 112.3233 106.8715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">12 12 8 8 8 10 10 14 14 5 5 14 14 10 10 6 6 17 17 18 18 2 2 7 7 2 2 6 6 3 3 5 5 5 5 13 13 1 1 7 7 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 8 12 12 12 5 5 5 5 10 10 10 10 6 6 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 11 19 20 21 6 7 6 7 3 4 3 4 5 9 2 4 2 3 2 3 3 9 3 9 8 13 8 13 11 15 11 15 1 11 1 11 9 16 9 16 8 16 8 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.0446 179.9933 -63.2893 -179.9771 63.3438 -0.002 -179.9954 -179.9967 0.0098 0.0047 -179.9977 179.9995 -0.0029 0.0039 -179.9981 -0.0052 179.9975 -179.9947 0.0024 -0.0093 179.9878 -0.0012 -179.9994 179.993 -0.0052 179.9885 0.0002 -0.0039 -179.9922 -179.993 -0.0022 0.0048 179.9957 -179.9479 0.0135 0.0395 -179.9991 179.9472 -0.0359 -0.0142 -179.9973 0.0046 179.9878 -179.9863 -0.003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4095 NPrTT= 21189 LenC2= 3838 LenP2D= 13660.</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= 138 RedAO= T EigKep= 3.92D-04 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 4 out of a maximum of 112</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="57">0.01354 0.02050 0.02072 0.02077 0.02099 0.02104 0.02118 0.02124 0.02127 0.02133 0.02141 0.02169 0.02304 0.02337 0.02337 0.02405 0.10157 0.10652 0.12029 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16063 0.16413 0.22367 0.22543 0.23839 0.24112 0.24666 0.24999 0.25027 0.30019 0.34129 0.34196 0.34224 0.35108 0.35368 0.35966 0.39173 0.39935 0.42125 0.44268 0.44840 0.45141 0.45225 0.45720 0.45795 0.46093 0.47242 0.48392 0.49986 0.53798 0.55951 0.61398</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45003881D-05.</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">0.00181753 0.00000460 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000419 0.00000079 0.00000079</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.66346 2.75444 2.66719 2.66683 1.92304 2.68051 2.53565 2.61095 1.91879 1.91648 2.71183 2.66210 2.66951 2.68063 2.06755 2.69211 2.66092 2.06750 2.06752 2.09646 2.07975 2.09646 2.05089 1.86579 2.20192 2.21548 1.82749 2.04905 2.14492 2.08922 1.82728 2.30120 2.15470 1.93264 2.27368 2.07687 2.02551 2.12914 2.12853 2.16060 1.99984 2.12274 2.07186 2.10056 2.11077 1.97158 2.13093 2.18067 2.11468 2.05603 2.11248 1.94783 1.84061 1.94784 1.91073 1.90492 1.91071 -0.00034 3.14129 -1.06808 -3.14134 1.06861 -0.00001 -3.14158 -3.14154 0.00008 0.00001 -3.14157 3.14154 -0.00004 0.00000 -3.14159 -0.00001 3.14157 -3.14157 0.00004 -0.00020 3.14140 0.00001 -3.14159 3.14158 -0.00001 3.14159 -0.00002 0.00002 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14158 -0.00002 0.00003 3.14159 3.14158 -0.00004 0.00001 3.14159 -0.00001 -3.14158 3.14158 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00111 0.00092 -0.00027 -0.00172 -0.00006 -0.00033 -0.00004 -0.00010 0.00008 -0.00019 -0.00114 0.00004 0.00010 -0.00009 -0.00029 -0.00020 -0.00014 -0.00008 -0.00009 -0.00025 -0.00019 -0.00025 -0.00008 0.00014 -0.00012 -0.00002 -0.00015 -0.00037 0.00017 0.00020 0.00006 -0.00004 -0.00002 -0.00010 -0.00018 0.00028 -0.00007 -0.00004 0.00011 0.00009 -0.00017 0.00008 -0.00012 -0.00004 0.00016 0.00004 0.00027 -0.00031 -0.00015 -0.00003 0.00017 -0.00013 -0.00028 -0.00013 0.00010 0.00034 0.00010 0.00000 0.00000 -0.00013 0.00000 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00246 0.00298 -0.00009 -0.00223 -0.00045 0.00052 -0.00045 -0.00043 0.00006 -0.00033 -0.00241 -0.00107 -0.00072 -0.00067 -0.00113 -0.00078 -0.00061 -0.00028 -0.00039 -0.00048 -0.00093 -0.00048 -0.00055 0.00069 -0.00034 -0.00035 -0.00003 -0.00433 0.00088 0.00345 -0.00015 -0.00006 0.00021 -0.00009 -0.00025 0.00034 -0.00034 0.00143 -0.00109 0.00053 -0.00102 0.00049 0.00006 -0.00077 0.00070 -0.00042 0.00141 -0.00099 -0.00076 -0.00142 0.00218 -0.00091 0.00067 -0.00090 0.00093 -0.00059 0.00093 0.00004 0.00005 0.00102 -0.00002 -0.00106 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00107 0.00084 -0.00032 -0.00224 0.00029 -0.00072 0.00060 0.00037 0.00020 -0.00030 -0.00076 0.00097 0.00092 0.00023 0.00011 0.00042 0.00016 0.00005 0.00005 -0.00040 0.00007 -0.00040 -0.00113 -0.00044 -0.00028 0.00073 -0.00064 -0.00023 0.00072 -0.00049 0.00043 -0.00011 -0.00033 -0.00012 -0.00084 0.00096 -0.00042 -0.00081 0.00123 -0.00015 -0.00045 0.00060 -0.00069 0.00002 0.00067 0.00077 0.00068 -0.00145 -0.00013 0.00038 -0.00025 -0.00020 -0.00362 -0.00021 0.00014 0.00351 0.00014 0.00008 0.00006 -0.00218 -0.00006 0.00207 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00354 0.00382 -0.00041 -0.00447 -0.00016 -0.00020 0.00015 -0.00007 0.00026 -0.00063 -0.00317 -0.00010 0.00021 -0.00044 -0.00102 -0.00037 -0.00045 -0.00023 -0.00034 -0.00088 -0.00086 -0.00088 -0.00168 0.00025 -0.00063 0.00038 -0.00067 -0.00456 0.00160 0.00296 0.00029 -0.00017 -0.00012 -0.00021 -0.00109 0.00130 -0.00076 0.00062 0.00014 0.00038 -0.00147 0.00109 -0.00062 -0.00075 0.00137 0.00035 0.00210 -0.00244 -0.00089 -0.00104 0.00193 -0.00111 -0.00295 -0.00111 0.00107 0.00291 0.00107 0.00012 0.00011 -0.00116 -0.00008 0.00101 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.66699 2.75826 2.66678 2.66235 1.92287 2.68030 2.53580 2.61089 1.91905 1.91585 2.70866 2.66200 2.66971 2.68019 2.06654 2.69175 2.66047 2.06727 2.06718 2.09558 2.07888 2.09558 2.04921 1.86603 2.20129 2.21586 1.82682 2.04449 2.14651 2.09218 1.82757 2.30103 2.15459 1.93242 2.27259 2.07817 2.02475 2.12975 2.12868 2.16098 1.99837 2.12383 2.07124 2.09981 2.11214 1.97193 2.13303 2.17823 2.11379 2.05499 2.11440 1.94672 1.83766 1.94673 1.91179 1.90783 1.91178 -0.00021 3.14139 -1.06924 -3.14141 1.06961 0.00001 -3.14158 -3.14154 0.00006 -0.00001 -3.14158 3.14154 -0.00003 0.00000 3.14158 0.00000 3.14157 -3.14159 0.00003 -0.00022 3.14140 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 -3.14159 -0.00001 0.00000 3.14158 3.14158 -0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000</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">0.001717 0.000278 0.009527 0.001818</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.443578e-05</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 12 5 10 14 6 10 10 17 18 6 7 9 8 13 11 11 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4094 1.4576 1.4114 1.4112 1.0176 1.4185 1.3418 1.3817 1.0154 1.0142 1.435 1.4087 1.4126 1.4185 1.0941 1.4246 1.4081 1.0941 1.0941 1.1094 1.1006 1.1094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0011|-DE/DX =    0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0017|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0011|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">8 5 5 10 6 10 10 17 2 2 6 3 3 5 5 5 8 1 1 7 6 6 11 2 2 3 8 8 9 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 10 14 14 10 17 18 18 6 7 7 5 9 9 8 13 13 7 11 11 11 15 15 3 4 4 9 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">117.5072 106.9016 126.1607 126.9377 104.7075 117.402 122.8946 119.7033 104.6957 131.8489 123.4554 110.7319 130.2724 118.9957 116.0534 121.9906 121.956 123.7932 114.5826 121.6242 118.7089 120.3531 120.9379 112.9633 122.0933 124.9434 121.1623 117.8017 121.036 111.6025 105.4593 111.603 109.4765 109.1438 109.4758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 12 8 8 8 10 10 14 14 5 5 14 14 10 10 6 6 17 17 18 18 2 2 7 7 2 2 6 6 3 3 5 5 5 5 13 13 1 1 7 7 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 8 12 12 12 5 5 5 5 10 10 10 10 6 6 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">7 11 19 20 21 6 7 6 7 3 4 3 4 5 9 2 4 2 3 2 3 3 9 3 9 8 13 8 13 11 15 11 15 1 11 1 11 9 16 9 16 8 16 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0192 179.9825 -61.1965 -179.9852 61.2266 -0.0007 -179.9995 -179.9968 0.0044 0.0008 -179.9984 179.9969 -0.0023 0.0001 180.0001 -0.0005 179.9987 -179.9988 0.002 -0.0117 179.9891 0.0004 -179.9996 179.9993 -0.0007 -180.0004 -0.0011 0.001 -179.9998 -179.9996 0.0008 0.0004 180.0008 -179.9991 -0.0009 0.0017 179.9998 179.999 -0.0021 0.0007 -180.0004 -0.0004 -179.9993 -180.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.2342"
                                 y3="0.1051"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.5341" y3="1.2198" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.1858"
                                 y3="-0.9051"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.8386"
                                 y3="0.8538"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.3780" y3="0.4823" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.8113"
                                 y3="-0.8405"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9686"
                                 y3="0.8477"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9032"
                                 y3="-0.1929"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1413"
                                 y3="-1.8732"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5861"
                                 y3="0.3467"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4992"
                                 y3="-1.5299"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5874"
                                 y3="1.4862"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2155"
                                 y3="1.9013"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.5976"
                                 y3="2.2291"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.1626"
                                 y3="-2.9151"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2446"
                                 y3="-2.3218"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.6550"
                                 y3="0.2508"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.0263"
                                 y3="1.8517"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2447"
                                 y3="1.9904"
                                 z3="0.9098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.6812"
                                 y3="1.5397"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2441"
                                 y3="1.9908"
                                 z3="-0.9099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5415166 0.5665530 0.4647008</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.02062 0.01206 0.03257 0.05157 0.06000 0.07448 0.09605 0.09730 0.12015 0.14427 0.15634 0.16238 0.17132 0.18426 0.18960 0.19940 0.21468 0.22631 0.23247 0.23332 0.25202 0.27306 0.27371 0.28673 0.30165 0.31610 0.31766 0.32301 0.35034 0.35478 0.36801 0.36951 0.38532 0.39314 0.41458 0.41714 0.42213 0.43603 0.44075 0.44226 0.45611 0.47560 0.49222 0.50688 0.52068 0.53350 0.55492 0.56755 0.57966 0.62463 0.65154 0.65841 0.66629 0.67565 0.70733 0.73101 0.76769 0.79400 0.80231 0.82613 0.84388 0.87650 0.90346 0.91546 0.92565 0.94472 1.00031 1.00760 1.02484 1.06116 1.07886 1.08186 1.11403 1.14245 1.15951 1.20028 1.25428 1.30529 1.37389 1.45055 1.46397 1.49418 1.83411 22.30005 22.48042 22.52958 22.56824 22.61111 22.68298 22.73361 22.82251 31.45261 31.50679 31.58885 41.58430</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="138">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.13220 0.85948 0.93884 0.87978 1.08474 1.07226 1.31825 0.26397 0.21506 0.47302 1.15903 0.83115 0.82779 0.69632 0.98737 0.99549 1.18925 0.12099 0.17395 0.47692 1.15959 0.83048 0.87312 0.71696 0.97902 1.05047 0.95127 0.02491 0.14925 0.31033 1.15896 0.83149 0.81369 0.70559 0.96636 0.98110 1.24058 0.19538 0.15752 0.55893 1.17423 0.81387 0.76023 0.28218 0.89643 0.89809 0.84769 -0.11455 -0.06926 0.19974 1.17422 0.81393 0.76105 0.35986 0.86849 0.93268 0.85010 -0.04916 0.05688 0.22013 1.17417 0.81413 0.73602 0.52153 0.90364 0.93223 0.85473 0.09709 0.19765 0.31244 1.17437 0.81402 0.77688 0.25710 0.77443 0.96266 0.83519 -0.00815 -0.14778 0.19529 1.17435 0.81409 0.75134 0.53166 0.91539 0.94523 0.76681 -0.01590 0.17111 0.24412 1.17426 0.81427 0.77924 0.15652 0.84662 0.88983 0.85762 0.03877 0.20771 0.17358 1.17428 0.81415 0.74566 0.52360 0.93221 0.91187 0.81029 0.10145 0.08835 0.26222 1.17428 0.81430 0.74850 0.67700 0.96403 0.73331 0.97041 0.23183 0.06754 0.18074 0.51995 0.23335 0.49694 0.20833 0.51748 0.23539 0.51510 0.23713 0.48812 0.17383 0.49494 0.19729 0.51730 0.26451 0.51695 0.23363 0.51732 0.26447</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9862 6.0747 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3911</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9799 -57.8103 -74.4269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3455 -0.0031 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4258 4.5954 -12.0212 6.3455 -0.0031 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.4519 7.3464 -0.0004 2.1573 57.2420 -0.0070 -1.6789 -1.7055 -0.0006 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1788.1911 -522.6792 -83.5478 45.9735 -0.0893 72.3586 0.0124 -0.0016 -0.0029 -399.7517 -424.9117 -124.9645 -0.0217 0.0080 -3.6218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.288374"
                                 y3="0.069447"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.602608"
                                 y3="1.295556"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.259872"
                                 y3="-0.903885"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.991423"
                                 y3="0.779822"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.409565"
                                 y3="0.54141"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.843525"
                                 y3="-0.826439"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.945575"
                                 y3="0.92624"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.893042"
                                 y3="-0.129476"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.127124"
                                 y3="-1.852791"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.670889"
                                 y3="0.373421"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.489172"
                                 y3="-1.495635"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.772373"
                                 y3="1.444332"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.249668"
                                 y3="1.977234"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.671165"
                                 y3="2.310871"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.178931"
                                 y3="-2.903185"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.272591"
                                 y3="-2.259359"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.703213"
                                 y3="0.055704"
                                 z3="0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.267365"
                                 y3="1.755718"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.439332"
                                 y3="1.994338"
                                 z3="0.904126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.870334"
                                 y3="1.36882"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.43957"
                                 y3="1.994756"
                                 z3="-0.903847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.042325 0.000000 5.632975 2.295547 0.000000 7.314375 2.443853 2.415190 0.000000 3.727935 1.411414 2.347875 3.589785 0.000000 4.227907 2.253679 1.418462 3.534026 1.435038 0.000000 2.494554 2.574807 3.691105 4.939170 1.408722 2.504549 0.000000 1.409440 3.774955 4.224500 5.954305 2.398350 2.823926 1.418531 0.000000 3.699797 3.592222 2.568691 4.888056 2.453617 1.412643 2.897047 2.467444 0.000000 5.967010 1.411225 1.341806 1.381657 2.267555 2.186074 3.658473 4.591553 3.575597 0.000000 2.384661 4.165315 3.795458 5.934192 2.784736 2.426788 2.482132 1.424606 1.408096 4.560644 0.000000 1.457589 5.377040 6.473184 7.792183 4.278303 5.144213 2.873884 2.451277 4.915167 6.531652 3.722421 0.000000 2.792127 2.932604 4.540674 5.376136 2.194230 3.498863 1.094102 2.202761 3.991140 4.235916 3.481118 2.578377 0.000000 5.442518 1.017627 3.268215 2.779876 2.173161 3.244642 2.960495 4.319591 4.535408 2.180175 4.947446 5.512078 2.939827 0.000000 4.567137 4.433540 2.885744 5.300910 3.452308 2.180495 3.991117 3.462157 1.094073 4.116552 2.182605 5.874837 5.085213 5.423389 0.000000 2.540699 5.258763 4.730807 6.962363 3.877921 3.429787 3.450944 2.163437 2.183650 5.600850 1.094084 3.995832 4.358336 6.036573 2.534654 0.000000 7.991599 3.339309 2.625019 1.015378 4.321033 3.959213 5.715474 6.598854 5.193699 2.057009 6.383752 8.588589 6.255324 3.778769 5.405937 7.349923 0.000000 7.741621 2.704196 3.332194 1.014158 4.044399 4.288381 5.278520 6.442404 5.686200 2.111749 6.611279 8.045766 5.521478 2.654891 6.198441 7.674104 1.754997 0.000000 2.132137 5.169811 6.457403 7.583428 4.212196 5.207419 2.859615 2.778386 5.156432 6.385886 4.098883 1.109397 2.369111 5.199497 6.155906 4.502564 8.418819 7.763219 0.000000 2.047186 6.473357 7.483651 8.881310 5.344337 6.121058 3.949634 3.333041 5.733832 7.606633 4.431406 1.100555 3.671429 6.608985 6.614008 4.462281 9.663182 9.145886 1.804484 0.000000 2.132145 5.170043 6.457764 7.583727 4.212463 5.207770 2.859786 2.778609 5.156805 6.386192 4.099203 1.109399 2.369091 5.199667 6.156309 4.502872 8.419149 7.763435 1.807972 1.804478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5618724 0.5316047 0.4415171</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= 135 136 136 136 136 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4095 NPrTT= 21189 LenC2= 3820 LenP2D= 13523.</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= 138 RedAO= T EigKep= 4.72D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21.</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">-548.798229614222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.822004828860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023775214638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.955988204529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133983375669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.966018246291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010030041762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.007173293073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041155046782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.007998847405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000825554332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008062598779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063751374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008086220405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023621626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008086975246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000754841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008059890911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027084336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008059982828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060002474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060042279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060044934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060045031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060045050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.008060045055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-549.008060045</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">5.474009866710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.623516434410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.559798108496e+02</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=47418832.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77656 IEndB=       77656 NGot=  4160749568 MDV=  4114673477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673477 LenY=  4114653992</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=   9591 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">7.81413373e-01 2.38997073e+00 8.19901923e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032561194 -0.017712381 0.000022948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006441049 0.039513767 0.000017002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031512391 -0.031367210 -0.000002377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039666349 0.007344837 -0.000006963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027019819 0.010342447 0.000015630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015884472 -0.032773013 -0.000002068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017856688 0.009519453 0.000007207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013500432 0.016943281 -0.000032534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393736 -0.001421202 0.000001823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007194046 0.004098521 -0.000010383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254883 -0.020525410 -0.000008502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017894035 0.007511984 0.000006816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006264148 0.005367837 -0.000001897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000666889 0.005570281 0.000001723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645452 -0.005134259 0.000003693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005448983 -0.001142169 -0.000000631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003280458 -0.004863980 0.000000761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003081323 -0.000010360 0.000001124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006316384 0.006246107 0.004302207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005344522 -0.003778673 0.000000796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006334000 0.006270144 -0.004316375</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039666349</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013177631</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">-549.023978666320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024012187487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033521167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024006076002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006111486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024028470688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022394686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024029265011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000794323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058268051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029003040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058325486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058328912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058384691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058386523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058386567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058386573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024058386573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-549.024058387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.464418634186e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.594503349388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.421227475860e+02</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=47418832.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77656 IEndB=       77656 NGot=  4160749568 MDV=  4114673477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673477 LenY=  4114653992</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=   9591 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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-18.780879 -14.046289 -14.022468 -13.969476 -9.999059 -9.951825 -9.944808 -9.938198 -9.913330 -9.902680 -9.892087 -9.886929 -0.956843 -0.934612 -0.837747 -0.797118 -0.753629 -0.670820 -0.665065 -0.622157 -0.564511 -0.559944 -0.540541 -0.500169 -0.487336 -0.467796 -0.428401 -0.415758 -0.407973 -0.405418 -0.393248 -0.382884 -0.366799 -0.338029 -0.321199 -0.311277 -0.280542 -0.274691 -0.263047 -0.219040 -0.210490 -0.194351 -0.156921 -0.025001 -0.000477 0.033454 0.036635 0.051800 0.068164 0.092514 0.095983 0.109490 0.129319 0.148673 0.152239 0.162859 0.171759 0.178746 0.190111 0.195754 0.213076 0.214022 0.237391 0.238306 0.270292 0.277814 0.278715 0.293089 0.308420 0.310614 0.316889 0.337542 0.346486 0.347398 0.357510 0.383447 0.385354 0.400012 0.412638 0.422079 0.424013 0.430066 0.430848 0.432801 0.460033 0.472558 0.487297 0.504129 0.523812 0.528860 0.559437 0.578468 0.612562 0.633030 0.641481 0.645888 0.664616 0.701532 0.724168 0.763774 0.786333 0.793504 0.814253 0.835634 0.866892 0.899279 0.905933 0.921836 0.935256 0.989624 1.008011 1.019080 1.051392 1.063592 1.078771 1.094031 1.135273 1.152616 1.185377 1.245937 1.294355 1.371364 1.445959 1.455963 1.489580 1.804869 22.291269 22.459585 22.518368 22.555548 22.598301 22.656457 22.719071 22.790207 31.449229 31.498297 31.576432 41.571070</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">29.116504 22.045137 22.046958 22.047210 15.957789 15.957714 15.958403 15.954289 15.953611 15.954580 15.955334 15.955273 2.534388 1.804782 1.938229 2.039974 1.617686 1.692507 1.710085 1.736986 1.522534 1.722503 1.583571 1.455987 1.538299 1.541368 1.596233 1.813837 1.358338 1.141066 1.169302 1.290548 1.375317 1.606682 1.156831 1.459948 1.538610 2.167151 1.407040 1.775148 1.892035 1.395333 1.735808 1.565487 1.753459 1.322656 2.026189 1.839120 1.412963 1.144154 1.395031 1.442929 1.905224 1.780952 1.230278 1.552092 1.199482 1.619142 1.589321 1.955252 1.633967 1.319811 1.109310 1.394308 1.433525 1.250079 1.690050 1.525075 2.056941 1.380977 1.319904 2.159316 2.267277 1.409505 1.881559 1.791425 1.465211 2.240553 1.171174 1.528682 2.408991 1.617243 2.199371 2.405286 2.517530 2.198095 2.718550 1.579494 2.812648 1.947027 1.787804 1.900606 2.288998 2.788163 2.542930 2.080258 2.652570 2.283043 2.524572 2.851159 2.502294 2.770635 2.539385 2.923710 2.933981 2.663300 2.817989 2.775497 3.041425 2.938726 2.714510 2.812677 2.491614 2.693769 2.783377 2.595343 2.849371 2.952812 2.635044 2.761155 2.892250 3.298573 3.796850 3.073995 4.134195 5.380621 57.409631 57.400502 57.391130 57.406196 57.406323 57.395442 57.398977 57.382615 80.073065 80.072833 80.068620 105.841405</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.464418634186D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT412.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:04:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.237596 -0.458264 -0.045415 -0.609601 0.311346 0.011821 -0.543620 0.365989 -0.298202 0.061575 -0.364086 -0.561937 0.246702 0.294734 0.247130 0.247763 0.338054 0.307769 0.218197 0.249421 0.218219</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="38">-9.95183 -9.94481 -9.93820 -9.91333 -9.90268 -9.89209 -9.88693 -0.95684 -0.93461 -0.83775 -0.79712 -0.75363 -0.67082 -0.66506 -0.62216 -0.56451 -0.55994 -0.54054 -0.50017 -0.48734 -0.46780 -0.42840 -0.41576 -0.40797 -0.40542 -0.39325 -0.38288 -0.36680 -0.33803 -0.32120 -0.31128 -0.28054 -0.27469 -0.26305 -0.21904 -0.21049 -0.19435 -0.15692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.02500 -0.00048 0.03345 0.03664 0.05180 0.06816 0.09251 0.09598 0.10949 0.12932 0.14867 0.15224 0.16286 0.17176 0.17875 0.19011 0.19575 0.21308 0.21402 0.23739 0.23831 0.27029 0.27781 0.27871 0.29309 0.30842 0.31061 0.31689 0.33754 0.34649 0.34740 0.35751 0.38345 0.38535 0.40001 0.41264 0.42208 0.42401 0.43007 0.43085 0.43280 0.46003 0.47256 0.48730 0.50413 0.52381 0.52886 0.55944 0.57847 0.61256 0.63303 0.64148 0.64589 0.66462 0.70153 0.72417 0.76377 0.78633 0.79350 0.81425 0.83563 0.86689 0.89928 0.90593 0.92184 0.93526 0.98962 1.00801 1.01908 1.05139 1.06359 1.07877 1.09403 1.13527 1.15262 1.18538 1.24594 1.29436 1.37136 1.44596 1.45596 1.48958 1.80487 22.29127 22.45959 22.51837 22.55555 22.59830 22.65646 22.71907 22.79021 31.44923 31.49830 31.57643 41.57107</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-18.78088 -14.04629 -14.02247 -13.96948 -9.99906 -9.95183 -9.94481 -9.93820 -9.91333 -9.90268 -9.89209 -9.88693 -0.95684 -0.93461 -0.83775 -0.79712 -0.75363 -0.67082 -0.66506 -0.62216 -0.56451 -0.55994 -0.54054 -0.50017 -0.48734 -0.46780 -0.42840 -0.41576 -0.40797 -0.40542 -0.39325 -0.38288 -0.36680 -0.33803 -0.32120 -0.31128 -0.28054 -0.27469 -0.26305 -0.21904 -0.21049 -0.19435 -0.15692 -0.02500 -0.00048 0.03345 0.03664 0.05180 0.06816 0.09251 0.09598 0.10949 0.12932 0.14867 0.15224 0.16286 0.17176 0.17875 0.19011 0.19575 0.21308 0.21402 0.23739 0.23831 0.27029 0.27781 0.27871 0.29309 0.30842 0.31061 0.31689 0.33754 0.34649 0.34740 0.35751 0.38345 0.38535 0.40001 0.41264 0.42208 0.42401 0.43007 0.43085 0.43280 0.46003 0.47256 0.48730 0.50413 0.52381 0.52886 0.55944 0.57847 0.61256 0.63303 0.64148 0.64589 0.66462 0.70153 0.72417 0.76377 0.78633 0.79350 0.81425 0.83563 0.86689 0.89928 0.90593 0.92184 0.93526 0.98962 1.00801 1.01908 1.05139 1.06359 1.07877 1.09403 1.13527 1.15262 1.18538 1.24594 1.29436 1.37136 1.44596 1.45596 1.48958 1.80487 22.29127 22.45959 22.51837 22.55555 22.59830 22.65646 22.71907 22.79021 31.44923 31.49830 31.57643 41.57107</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               dictRef="x:label"
                               size="138">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.13233 0.85937 0.94483 0.90137 1.03825 1.07293 1.31944 0.26218 0.25430 0.48363 1.15911 0.83117 0.82289 0.73065 0.96115 0.98229 1.18524 0.13852 0.18514 0.48741 1.15974 0.83037 0.88029 0.75466 0.95601 1.02781 0.94418 0.06384 0.15741 0.32289 1.15899 0.83148 0.81348 0.71561 0.94844 0.98549 1.23705 0.19906 0.16292 0.56140 1.17432 0.81397 0.75775 0.32914 0.87328 0.87969 0.84046 -0.14243 -0.09173 0.20975 1.17432 0.81399 0.75871 0.40812 0.85302 0.91313 0.83775 -0.04539 0.04344 0.22761 1.17422 0.81417 0.73529 0.53543 0.89142 0.92423 0.84903 0.08097 0.18858 0.30780 1.17446 0.81406 0.77398 0.31724 0.75364 0.94782 0.82442 -0.02587 -0.13198 0.20731 1.17437 0.81411 0.75071 0.54080 0.91044 0.94051 0.76683 0.00012 0.15970 0.24643 1.17438 0.81432 0.77917 0.18643 0.83062 0.86682 0.84248 0.01962 0.19837 0.18500 1.17433 0.81417 0.74692 0.54128 0.92813 0.90116 0.80021 0.10224 0.09187 0.26225 1.17434 0.81433 0.74753 0.68429 0.93889 0.73713 0.96028 0.21475 0.07883 0.18667 0.51392 0.24612 0.49253 0.21062 0.51320 0.24298 0.51178 0.24219 0.48668 0.17281 0.49411 0.19608 0.51189 0.27367 0.51319 0.24336 0.51189 0.27368</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.268619 -0.483558 -0.097199 -0.613930 0.355791 0.015291 -0.501145 0.344918 -0.304022 0.102772 -0.362551 -0.537054 0.239957 0.296844 0.243821 0.246028 0.340507 0.309814 0.214440 0.243458 0.214434</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">7.28462230e-01 2.30566013e+00 1.77337792e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8516 5.8604 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1459</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.1416 -57.7850 -75.2525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6431 -0.0027 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9181 4.2747 -13.1928 5.6431 -0.0027 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.3615 4.7546 0.0161 2.3453 56.4279 0.0106 -3.1887 -3.1153 0.0036 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1859.5035 -516.8871 -85.1300 41.3007 -0.0733 78.8255 -0.0110 -0.0415 -0.0117 -420.8155 -456.1899 -124.9584 -0.0102 -0.0107 -1.7294</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">-549.0240584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.492E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.214E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.6303695,3.1781394,-9.8085089,4.1955424,-0.0019774,-0.0001276</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7284622 2.3056601 0.0001773</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.2883736"
                        y3="0.06944707"
                        z3="-0.00031633">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000919692 -0.000878394 0.000003190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.001073502 -0.001377165 0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000136441 -0.000093757 0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000132817 0.000404375 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000725768 -0.000866247 -0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000248700 0.001308096 0.000000717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000298186 0.000255925 0.000002426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001419977 -0.000153649 -0.000002775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000127642 -0.000259315 -0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001312268 0.001296347 -0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061044 -0.000029890 0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000152371 0.001710288 -0.000001670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000154965 -0.000255176 -0.000000630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000057219 -0.000053853 -0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000073067 0.000101882 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004251 0.000134555 -0.000000345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000154030 -0.000271083 0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000066203 -0.000183506 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000121952 -0.000311595 -0.000072714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000201168 -0.000165754 -0.000000364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000121264 -0.000312085 0.000073433</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.60260817"
                        y3="1.29555562"
                        z3="-0.00002261"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.25987212"
                        y3="-0.90388493"
                        z3="0.00000934"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.99142348"
                        y3="0.77982237"
                        z3="0.0001387"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40956455"
                        y3="0.54141027"
                        z3="-0.0000807"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84352544"
                        y3="-0.82643904"
                        z3="-0.00006473"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.94557538"
                        y3="0.92624044"
                        z3="-0.00016431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89304157"
                        y3="-0.12947587"
                        z3="-0.00021295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12712406"
                        y3="-1.85279136"
                        z3="-0.00012096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67088856"
                        y3="0.37342054"
                        z3="0.00003977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.48917178"
                        y3="-1.49563485"
                        z3="-0.00019867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.77237348"
                        y3="1.44433214"
                        z3="0.00005755"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24966826"
                        y3="1.97723404"
                        z3="-0.0001783"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.67116514"
                        y3="2.31087111"
                        z3="0.0000294"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.17893079"
                        y3="-2.90318511"
                        z3="-0.00009731"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27259102"
                        y3="-2.25935908"
                        z3="-0.00023194"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.70321325"
                        y3="0.05570402"
                        z3="0.00016032"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.2673647"
                        y3="1.75571848"
                        z3="-0.00000227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.43933243"
                        y3="1.9943378"
                        z3="0.90412591"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.87033439"
                        y3="1.3688201"
                        z3="0.0001766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43957023"
                        y3="1.99475623"
                        z3="-0.90384651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9N3O)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.28837"
                        y3="0.06945"
                        z3="-0.00032"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.60261"
                        y3="1.29556"
                        z3="-0.00002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.25987"
                        y3="-0.90389"
                        z3="0.00001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.99142"
                        y3="0.77982"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40957"
                        y3="0.54141"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84353"
                        y3="-0.82644"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.94558"
                        y3="0.92624"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89304"
                        y3="-0.12948"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12712"
                        y3="-1.85279"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67089"
                        y3="0.37342"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.48917"
                        y3="-1.49564"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.77237"
                        y3="1.44433"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24967"
                        y3="1.97723"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.67117"
                        y3="2.31087"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.17893"
                        y3="-2.90319"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27259"
                        y3="-2.25936"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.70321"
                        y3="0.0557"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.26736"
                        y3="1.75572"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.43933"
                        y3="1.99434"
                        z3="0.90413"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.87033"
                        y3="1.36882"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43957"
                        y3="1.99476"
                        z3="-0.90385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/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-7367.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=000080384-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.001705 0.000520 0.009018 0.002423</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.639198e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">656.9146954351</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.288374"
                                 y3="0.069447"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.602608"
                                 y3="1.295556"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.259872"
                                 y3="-0.903885"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.991423"
                                 y3="0.779822"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.409565"
                                 y3="0.54141"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.843525"
                                 y3="-0.826439"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.945575"
                                 y3="0.92624"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.893042"
                                 y3="-0.129476"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.127124"
                                 y3="-1.852791"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.670889"
                                 y3="0.373421"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.489172"
                                 y3="-1.495635"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.772373"
                                 y3="1.444332"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.249668"
                                 y3="1.977234"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.671165"
                                 y3="2.310871"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.178931"
                                 y3="-2.903185"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.272591"
                                 y3="-2.259359"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.703213"
                                 y3="0.055704"
                                 z3="0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.267365"
                                 y3="1.755718"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.439332"
                                 y3="1.994338"
                                 z3="0.904126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.870334"
                                 y3="1.36882"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.43957"
                                 y3="1.994756"
                                 z3="-0.903847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.042326 0.000000 5.632975 2.295547 0.000000 7.314375 2.443853 2.415189 0.000000 3.727935 1.411413 2.347874 3.589784 0.000000 4.227907 2.253679 1.418463 3.534026 1.435037 0.000000 2.494554 2.574807 3.691104 4.939169 1.408722 2.504548 0.000000 1.409440 3.774955 4.224500 5.954305 2.398351 2.823926 1.418531 0.000000 3.699797 3.592222 2.568691 4.888055 2.453616 1.412642 2.897046 2.467444 0.000000 5.967011 1.411225 1.341807 1.381655 2.267555 2.186075 3.658472 4.591554 3.575597 0.000000 2.384661 4.165315 3.795458 5.934191 2.784736 2.426788 2.482131 1.424606 1.408096 4.560644 0.000000 1.457588 5.377040 6.473183 7.792182 4.278303 5.144212 2.873883 2.451277 4.915166 6.531652 3.722420 0.000000 2.792127 2.932604 4.540674 5.376135 2.194230 3.498863 1.094103 2.202761 3.991140 4.235916 3.481118 2.578376 0.000000 5.442519 1.017627 3.268215 2.779876 2.173161 3.244642 2.960495 4.319591 4.535408 2.180174 4.947446 5.512077 2.939826 0.000000 4.567138 4.433541 2.885744 5.300909 3.452307 2.180495 3.991116 3.462157 1.094074 4.116552 2.182605 5.874837 5.085212 5.423388 0.000000 2.540699 5.258763 4.730807 6.962363 3.877921 3.429787 3.450944 2.163437 2.183650 5.600850 1.094084 3.995832 4.358336 6.036573 2.534654 0.000000 7.991599 3.339309 2.625019 1.015378 4.321033 3.959213 5.715474 6.598854 5.193699 2.057009 6.383752 8.588588 6.255323 3.778769 5.405937 7.349922 0.000000 7.741621 2.704197 3.332194 1.014158 4.044399 4.288381 5.278520 6.442404 5.686200 2.111748 6.611279 8.045766 5.521478 2.654892 6.198441 7.674104 1.754996 0.000000 2.132137 5.169811 6.457403 7.583427 4.212196 5.207419 2.859615 2.778386 5.156432 6.385886 4.098883 1.109397 2.369111 5.199497 6.155906 4.502564 8.418818 7.763219 0.000000 2.047185 6.473357 7.483651 8.881309 5.344337 6.121058 3.949634 3.333040 5.733831 7.606633 4.431406 1.100555 3.671429 6.608984 6.614008 4.462281 9.663181 9.145886 1.804484 0.000000 2.132145 5.170042 6.457764 7.583727 4.212463 5.207770 2.859787 2.778608 5.156805 6.386192 4.099203 1.109400 2.369092 5.199667 6.156309 4.502872 8.419149 7.763435 1.807973 1.804478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.269128"
                                 y3="0.073207"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.606987"
                                 y3="-1.210755"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.290259"
                                 y3="0.980745"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.001743"
                                 y3="-0.723356"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.422961"
                                 y3="-0.442529"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.873094"
                                 y3="0.920083"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.936643"
                                 y3="-0.811279"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.871537"
                                 y3="0.255586"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.085328"
                                 y3="1.957861"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.686116"
                                 y3="-0.30134"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.451512"
                                 y3="1.616865"
                                 z3="-0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.76938"
                                 y3="-1.295848"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.253165"
                                 y3="-1.858597"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.663511"
                                 y3="-2.226811"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.233148"
                                 y3="3.004556"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.225829"
                                 y3="2.389816"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.722061"
                                 y3="-0.007721"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.266105"
                                 y3="-1.702452"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.442878"
                                 y3="-1.849761"
                                 z3="0.904196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.866369"
                                 y3="-1.207335"
                                 z3="0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.44312"
                                 y3="-1.850176"
                                 z3="-0.903777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4,11H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,7,8,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:21ONN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2;s3s5;s5;s1s7;s6;s2s3s4;s8s9;s1;s7;s2;s9;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5618726 0.5316047 0.4415171</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= 4095 NPrTT= 21189 LenC2= 3820 LenP2D= 13523.</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= 138 RedAO= T EigKep= 4.72D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21.</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">-548.824168841357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.827170097076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003001255719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.967791744320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140621647244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.974049210653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006257466333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.022766591334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048717380681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.023898175245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001131583911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.023984135460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085960215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024019047699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034912239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024020748561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001700862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055268507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034519946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055311530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055371546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055390399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055393356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055393421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055393421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-549.024055393427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-549.024055393</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">5.464418872013e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.594503424544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.421227865138e+02</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=47418784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77608 IEndB=       77608 NGot=   939524096 MDV=   893448053</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448053 LenY=   893428568</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=   9591 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523744 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=47347516.</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= 9591 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.18D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.17D+02 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 6.79D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.96D-04 2.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 7.02D-08 5.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 8.54D-12 3.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.61D-15 8.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 66 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 113.57 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">177.904 6.390 112.327 -0.005 -0.001 50.482</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.459 26.882 239.166 -0.015 -0.003 74.536</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">PT678.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:07:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.78088 -14.04629 -14.02247 -13.96948 -9.99906 -9.95182 -9.94481 -9.93820 -9.91333 -9.90268 -9.89209 -9.88693 -0.95684 -0.93461 -0.83775 -0.79712 -0.75363 -0.67082 -0.66506 -0.62216 -0.56451 -0.55994 -0.54054 -0.50017 -0.48734 -0.46780 -0.42840 -0.41576 -0.40797 -0.40542 -0.39325 -0.38288 -0.36680 -0.33803 -0.32120 -0.31128 -0.28054 -0.27469 -0.26305 -0.21904 -0.21049 -0.19435 -0.15692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.02500 -0.00048 0.03346 0.03664 0.05180 0.06816 0.09251 0.09598 0.10949 0.12932 0.14867 0.15224 0.16286 0.17176 0.17875 0.19011 0.19576 0.21308 0.21402 0.23739 0.23831 0.27029 0.27782 0.27872 0.29309 0.30842 0.31062 0.31689 0.33754 0.34649 0.34740 0.35751 0.38346 0.38536 0.40001 0.41264 0.42208 0.42401 0.43007 0.43086 0.43280 0.46004 0.47256 0.48730 0.50413 0.52381 0.52886 0.55943 0.57847 0.61256 0.63303 0.64148 0.64589 0.66461 0.70153 0.72416 0.76377 0.78633 0.79350 0.81425 0.83563 0.86689 0.89928 0.90593 0.92183 0.93526 0.98962 1.00801 1.01908 1.05139 1.06359 1.07877 1.09403 1.13527 1.15261 1.18538 1.24594 1.29436 1.37137 1.44596 1.45596 1.48958 1.80487 22.29127 22.45959 22.51837 22.55555 22.59830 22.65646 22.71907 22.79021 31.44923 31.49830 31.57643 41.57107</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.268614 -0.483544 -0.097196 -0.613926 0.355792 0.015285 -0.501128 0.344887 -0.304024 0.102773 -0.362543 -0.537069 0.239958 0.296843 0.243818 0.246023 0.340507 0.309812 0.214446 0.243460 0.214440</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.268614 -0.186702 -0.097196 0.036393 0.355792 0.015285 -0.261169 0.344887 -0.060206 0.102773 -0.116520 0.135277</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">-7.01082513e-01 -2.31411828e+00 1.77430149e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77903502e+02 6.39018763e+00 1.12326862e+02 -5.27753752e-03 -1.15215618e-03 5.04821229e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-79.4583 -0.0011 -0.0007 -0.0005 3.0523 4.6284 13.4343 78.6897 116.9226</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">-79.4583 78.2793 116.9208 180.0635 202.9415 241.9490 286.2665 295.2238 380.0871 400.2645 415.2529 432.4815 459.3964 512.0760 517.7142 575.2187 619.9708 681.2277 688.5336 746.9832 753.7408 816.0039 824.3531 837.1194 926.0200 946.6109 956.1705 997.7919 1035.4195 1109.4681 1113.5944 1147.1977 1164.5154 1212.4037 1245.2667 1283.4827 1297.2768 1384.7096 1402.1802 1433.8590 1464.6076 1466.2263 1480.0283 1484.4155 1573.8616 1593.1581 1634.0359 1652.6740 2942.0961 3022.4997 3114.7102 3153.3953 3154.7518 3174.8122 3580.7530 3599.0290 3727.5192</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.1948 3.3267 4.4453 3.4745 3.2613 1.4185 3.4375 2.9093 3.8569 5.6307 1.2947 2.7255 4.1093 1.1961 3.7937 5.6942 3.3771 8.1988 6.4036 6.1812 2.7579 1.6597 1.7165 5.2658 3.7955 1.3387 3.4214 3.8001 2.2999 1.4386 1.2619 1.5828 1.7765 3.3041 1.5068 3.1559 1.9583 4.4500 4.5759 1.2747 1.0505 2.5461 1.2181 3.5421 2.4487 2.8255 3.2304 4.4730 1.0339 1.1031 1.0980 1.0880 1.0912 1.0972 1.0454 1.0806 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0044 0.0120 0.0358 0.0664 0.0791 0.0489 0.1660 0.1494 0.3283 0.5315 0.1315 0.3003 0.5110 0.1848 0.5991 1.1101 0.7648 2.2417 1.7887 2.0321 0.9231 0.6511 0.6873 2.1741 1.9176 0.7068 1.8430 2.2290 1.4528 1.0433 0.9220 1.2273 1.4194 2.8615 1.3766 3.0631 1.9417 5.0273 5.3008 1.5441 1.3277 3.2249 1.5720 4.5985 3.5737 4.2253 5.0820 7.1981 5.2727 5.9371 6.2763 6.3743 6.3987 6.5157 7.8975 8.2465 9.0455</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">95.8997 2.7190 1.1757 1.5324 23.9155 4.7266 8.8636 0.4888 27.2571 0.0613 184.0939 39.0294 6.2954 117.5167 0.1158 18.7622 10.5294 0.0838 7.1697 18.3595 1.7962 1.0591 99.9786 0.5307 6.5670 0.0996 1.2907 42.2656 1.9752 9.7705 0.2527 60.7715 90.4097 41.1223 50.4242 13.8715 1.3750 27.4697 98.8109 32.8649 12.0514 144.8176 3.3967 85.4652 84.6896 39.7375 98.5355 492.4302 73.0029 60.4410 28.7210 7.7312 7.2790 9.1369 121.1178 27.8389 42.5968</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 0.27 0.00 0.00 0.21 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.07 0.16 -0.21 -0.36 0.00 0.00 -0.46 -0.16 0.21 -0.36 0.00 0.00 0.31 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 0.37 0.00 0.00 0.49 -0.07 -0.28 -0.27 0.00 0.00 0.04 0.07 0.28 -0.27 0.00 0.06 0.00 -0.09 -0.03 0.00 0.02 0.00 0.00 -0.10 0.18 0.00 -0.03 -0.09 0.00 0.01 -0.08 0.00 -0.01 -0.10 0.00 -0.02 -0.09 0.00 0.00 -0.08 0.00 -0.05 0.03 0.00 -0.02 -0.09 0.00 0.28 0.17 0.00 0.01 -0.10 0.00 -0.16 -0.03 0.00 -0.01 -0.08 0.00 0.00 -0.10 0.00 0.00 0.28 0.00 -0.23 0.21 0.00 0.39 0.10 0.00 0.26 0.40 0.00 0.39 0.10 0.00 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 -0.37 0.00 0.00 -0.11 0.00 0.00 -0.39 -0.27 -0.22 -0.24 0.00 0.00 0.35 0.27 0.22 -0.24 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.07 -0.44 -0.15 -0.26 0.00 0.00 0.56 0.44 0.15 -0.26 0.00 0.09 0.00 0.03 -0.12 0.00 0.10 -0.10 0.00 -0.04 0.22 0.00 0.05 -0.12 0.00 0.06 -0.12 0.00 0.08 0.01 0.00 0.00 0.09 0.00 -0.04 -0.04 0.00 0.05 -0.07 0.00 -0.03 0.07 0.00 -0.21 0.02 0.00 0.18 0.04 0.00 0.00 -0.12 0.00 -0.17 -0.08 0.00 -0.07 0.11 0.00 0.19 0.44 0.00 -0.33 0.30 0.00 -0.31 0.08 0.00 -0.20 -0.18 0.00 -0.31 0.08 0.00 0.00 0.00 0.11 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 0.31 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 -0.15 0.35 0.08 0.19 0.00 0.00 -0.44 -0.35 -0.08 0.19 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 0.12 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 0.22 0.00 0.00 -0.67 0.00 0.00 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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-548.896375</scalar>
                  </list>
               </property>
               <property>
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