<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146681</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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="-1.9471"
                        y3="1.4462"
                        z3="-0.7406"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.5354"
                        y3="0.7010"
                        z3="0.3029"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3910"
                        y3="-1.6414"
                        z3="0.0812"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0183"
                        y3="-1.7851"
                        z3="-0.1504"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.1935"
                        y3="0.3451"
                        z3="-0.0557"/>
                  <atom elementType="N" id="a6" x3="0.9893" y3="2.3853" z3="0.2486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1613"
                        y3="0.2863"
                        z3="0.1305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1081"
                        y3="-1.0814"
                        z3="0.0074"/>
                  <atom elementType="C" id="a9" x3="1.0136" y3="0.9827" z3="0.1025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1963"
                        y3="-0.6305"
                        z3="0.2483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1246"
                        y3="-1.0080"
                        z3="-0.1747"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.6825"
                        y3="1.1275"
                        z3="1.2387"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.2871"
                        y3="-0.7370"
                        z3="0.3479"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0697"
                        y3="-1.5226"
                        z3="-0.3026"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8766"
                        y3="2.8716"
                        z3="0.2175"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1557"
                        y3="2.8858"
                        z3="-0.0339"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="C 5 H 5 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</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/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22816.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=000146681.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000146681</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 7 10 12 8 10 8 11 9 11 9 15 16 8 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.3467 1.4456 1.4875 1.0389 1.4017 1.3032 1.3375 1.3522 1.3505 1.3601 1.4104 1.0123 1.0125 1.3743 1.3661 1.1005 1.0837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 7 7 10 8 8 9 9 9 15 2 2 8 3 3 4 5 5 6 2 2 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">7 10 12 10 12 12 10 11 11 15 16 16 8 9 9 4 7 7 6 7 7 3 13 13 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">110.9101 109.3319 115.3092 99.2743 111.0868 109.733 105.2127 112.879 115.8303 117.3516 118.4806 118.3982 109.4494 132.3539 118.1785 124.527 110.9437 124.5271 119.7829 120.874 119.3421 115.1194 121.5799 123.3002 127.7078 116.2794 116.0128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 10 10 12 12 1 1 7 7 12 12 10 10 8 8 11 11 8 8 11 11 9 9 15 15 16 16 2 2 9 9 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 7 7 7 7 7 10 10 10 10 10 10 8 8 10 10 8 8 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">8 9 8 9 8 9 3 13 3 13 3 13 4 7 2 13 3 7 5 14 6 7 4 14 5 7 5 7 3 4 3 4 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-115.1455 66.4798 -0.2186 -178.5933 115.2255 -63.1492 116.2775 -63.9765 0.1401 179.8861 -116.3386 63.4074 179.3316 -0.1444 -0.0067 -179.7478 -179.2487 0.1572 0.2318 -179.8684 179.318 -0.3267 -0.148 179.9519 0.7216 -179.6283 153.5717 -26.7782 0.2418 -179.2342 178.8792 -0.5967 178.9327 -0.7135 0.6713 -178.9749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2926 NPrTT= 15471 LenC2= 2817 LenP2D= 10531.</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= 120 RedAO= T EigKep= 1.70D-03 NBF= 120</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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 7 out of a maximum of 90</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="42">0.00855 0.01154 0.01476 0.01630 0.01905 0.02115 0.02259 0.02318 0.02356 0.02579 0.05327 0.06377 0.07795 0.08415 0.11016 0.14528 0.15506 0.16013 0.16040 0.22893 0.23142 0.24191 0.24353 0.24664 0.25674 0.31559 0.33751 0.35579 0.36824 0.39866 0.42359 0.43997 0.44787 0.45034 0.45651 0.49007 0.49508 0.52147 0.53832 0.54764 0.57809 0.64194</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.20741662D-06.</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">0.00220050 0.00001019 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001532 0.00001201 0.00001201</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">2.74500 2.78236 2.93302 1.97934 2.76482 2.45573 2.55611 2.61186 2.61920 2.57191 2.57655 1.92550 1.94787 2.64828 2.66372 2.05919 2.06670 1.97960 1.95564 1.93151 1.73584 1.94765 1.90486 1.85647 1.95950 2.05260 2.08010 2.02166 2.12232 1.91714 2.24608 2.09249 2.20323 1.91853 2.15901 2.12308 2.03914 2.12028 1.99604 2.03918 2.24557 2.23997 2.01912 2.02356 -2.11132 0.77587 -0.03196 2.85523 1.97604 -1.41996 2.11325 -0.96060 0.01625 -3.05760 -2.02435 1.18499 -3.09562 -0.02683 0.00526 3.06942 3.02946 -0.02984 -0.10620 3.07251 -2.99591 0.10645 0.06626 -3.11253 0.01192 -3.08862 2.79705 -0.30349 0.03841 3.10942 -2.87463 0.19638 -3.09361 0.00882 -0.22857 2.87386</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">-0.00059 0.00053 0.00009 0.00044 0.00005 0.00029 0.00019 -0.00017 -0.00053 0.00036 0.00017 0.00012 0.00026 0.00026 0.00056 -0.00006 0.00004 -0.00007 0.00032 -0.00002 -0.00007 -0.00006 -0.00010 -0.00001 0.00003 0.00013 -0.00007 -0.00003 0.00003 -0.00006 0.00007 0.00001 0.00007 0.00005 -0.00013 0.00018 -0.00007 -0.00011 0.00008 0.00026 -0.00035 0.00004 0.00004 -0.00008 -0.00023 -0.00017 0.00007 0.00013 -0.00011 -0.00005 -0.00011 0.00000 -0.00013 -0.00001 0.00001 0.00012 -0.00004 -0.00009 0.00013 0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00007 0.00009 -0.00014 -0.00012 0.00000 -0.00003 -0.00007 -0.00010 0.00004 0.00002 0.00010 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">-0.00140 0.00056 -0.00038 0.00077 -0.00045 0.00044 -0.00005 -0.00023 -0.00068 0.00042 0.00078 0.00015 0.00085 0.00066 0.00067 -0.00004 0.00001 -0.00026 0.00080 0.00030 0.00010 0.00016 -0.00117 0.00014 0.00039 0.00025 -0.00061 -0.00148 0.00054 -0.00025 0.00074 -0.00038 -0.00009 0.00008 0.00007 0.00044 0.00046 -0.00086 0.00004 0.00227 -0.00210 -0.00030 0.00024 0.00006 0.00075 0.00137 0.00164 0.00226 0.00043 0.00104 0.00001 -0.00248 -0.00009 -0.00258 0.00011 -0.00238 0.00141 0.00246 -0.00139 0.00171 0.00180 0.00061 0.00038 0.00265 -0.00280 -0.00186 0.00031 -0.00197 0.00243 0.00140 -0.00208 -0.00310 -0.00260 -0.00160 -0.00334 -0.00233 0.00215 0.00312 0.00286 0.00384</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">-0.00153 0.00094 -0.00005 0.00078 -0.00008 0.00030 0.00026 -0.00052 -0.00124 0.00046 0.00047 0.00017 0.00037 0.00006 0.00073 -0.00002 0.00002 -0.00050 0.00389 0.00023 -0.00025 -0.00149 -0.00195 -0.00002 0.00017 0.00025 -0.00134 -0.00107 -0.00109 -0.00005 0.00011 0.00037 -0.00003 -0.00001 -0.00032 0.00079 -0.00002 -0.00082 0.00018 0.00165 -0.00225 0.00014 0.00037 -0.00044 -0.00510 -0.00310 -0.00089 0.00110 -0.00379 -0.00179 -0.00256 0.00345 -0.00350 0.00250 -0.00101 0.00500 -0.00125 -0.00661 0.00618 -0.00049 -0.00573 0.00032 0.00176 -0.00052 0.00043 -0.00077 -0.00155 0.00075 0.00237 0.00360 -0.00797 -0.00674 0.00448 -0.00071 0.00273 -0.00246 0.00046 -0.00070 0.00257 0.00141</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">-0.00294 0.00150 -0.00042 0.00154 -0.00053 0.00075 0.00021 -0.00074 -0.00192 0.00089 0.00125 0.00031 0.00121 0.00071 0.00139 -0.00006 0.00003 -0.00076 0.00470 0.00053 -0.00015 -0.00134 -0.00312 0.00012 0.00057 0.00051 -0.00200 -0.00260 -0.00060 -0.00030 0.00088 0.00000 -0.00011 0.00006 -0.00025 0.00123 0.00044 -0.00168 0.00021 0.00391 -0.00436 -0.00017 0.00058 -0.00041 -0.00434 -0.00173 0.00075 0.00336 -0.00336 -0.00076 -0.00255 0.00097 -0.00360 -0.00008 -0.00090 0.00261 0.00016 -0.00416 0.00479 0.00121 -0.00392 0.00094 0.00213 0.00213 -0.00237 -0.00262 -0.00125 -0.00122 0.00478 0.00500 -0.01004 -0.00983 0.00188 -0.00230 -0.00061 -0.00479 0.00261 0.00243 0.00543 0.00525</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">2.74206 2.78386 2.93259 1.98089 2.76429 2.45647 2.55632 2.61112 2.61728 2.57280 2.57780 1.92581 1.94908 2.64899 2.66511 2.05913 2.06673 1.97884 1.96034 1.93205 1.73569 1.94632 1.90174 1.85659 1.96007 2.05311 2.07810 2.01906 2.12172 1.91684 2.24696 2.09249 2.20312 1.91859 2.15876 2.12431 2.03958 2.11860 1.99626 2.04308 2.24122 2.23979 2.01970 2.02315 -2.11566 0.77414 -0.03122 2.85858 1.97267 -1.42071 2.11070 -0.95963 0.01265 -3.05768 -2.02526 1.18760 -3.09546 -0.03099 0.01005 3.07063 3.02553 -0.02890 -0.10407 3.07463 -2.99828 0.10383 0.06501 -3.11375 0.01670 -3.08363 2.78701 -0.31332 0.04029 3.10712 -2.87524 0.19159 -3.09099 0.01125 -0.22314 2.87911</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">0.000591 0.000181 0.008590 0.002202</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">-1.058231e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 7 10 12 8 10 8 11 9 11 9 15 16 8 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4526 1.4724 1.5521 1.0474 1.4631 1.2995 1.3526 1.3821 1.386 1.361 1.3635 1.0189 1.0308 1.4014 1.4096 1.0897 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0006|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 7 7 10 8 8 9 9 9 15 2 2 8 3 3 4 5 5 6 2 2 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">7 10 12 10 12 12 10 11 11 15 16 16 8 9 9 4 7 7 6 7 7 3 13 13 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">113.4227 112.0501 110.6675 99.4564 111.5924 109.1404 106.368 112.2713 117.6055 119.1807 115.8325 121.6002 109.844 128.6908 119.8909 126.2358 109.9238 123.702 121.6435 116.8341 121.4832 114.3649 116.8362 128.6619 128.3407 115.6869 115.9414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 10 10 12 12 1 1 7 7 12 12 10 10 8 8 11 11 8 8 11 11 9 9 15 15 16 16 2 2 9 9 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 7 7 7 7 7 10 10 10 10 10 10 8 8 10 10 8 8 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">8 9 8 9 8 9 3 13 3 13 3 13 4 7 2 13 3 7 5 14 6 7 4 14 5 7 5 7 3 4 3 4 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-120.9699 44.4541 -1.8314 163.5926 113.2185 -81.3575 121.0801 -55.0382 0.9309 -175.1874 -115.9868 67.8949 -177.3658 -1.5373 0.3015 175.8647 173.575 -1.7098 -6.0851 176.0416 -171.6531 6.0992 3.7964 -178.3348 0.683 -176.9651 160.2593 -17.3888 2.2008 178.1566 -164.7039 11.2519 -177.2507 0.5055 -13.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.9471"
                                 y3="1.4462"
                                 z3="-0.7406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.5354"
                                 y3="0.7010"
                                 z3="0.3029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3910"
                                 y3="-1.6414"
                                 z3="0.0812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.0183"
                                 y3="-1.7851"
                                 z3="-0.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.1935"
                                 y3="0.3451"
                                 z3="-0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.9893" y3="2.3853" z3="0.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1613"
                                 y3="0.2863"
                                 z3="0.1305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1081"
                                 y3="-1.0814"
                                 z3="0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.0136" y3="0.9827" z3="0.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1963"
                                 y3="-0.6305"
                                 z3="0.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1246"
                                 y3="-1.0080"
                                 z3="-0.1747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.6825"
                                 y3="1.1275"
                                 z3="1.2387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.2871"
                                 y3="-0.7370"
                                 z3="0.3479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.0697"
                                 y3="-1.5226"
                                 z3="-0.3026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.8766"
                                 y3="2.8716"
                                 z3="0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.1557"
                                 y3="2.8858"
                                 z3="-0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="120">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="120">1.13274 0.85896 0.97286 0.97203 1.25604 1.08583 0.95581 0.48802 0.39954 0.28194 1.15935 0.83074 0.84811 0.78439 1.00987 1.03077 1.01938 0.18044 0.19032 0.22980 1.15987 0.83014 0.90647 0.74563 0.93465 1.14211 0.82485 -0.05144 0.20737 0.25323 1.15976 0.83027 0.89577 0.72957 0.92358 1.15629 0.85865 -0.13444 0.25978 0.26934 1.15974 0.83032 0.89096 0.72893 1.08182 0.98553 0.87410 0.19454 -0.02101 0.29031 1.15911 0.83130 0.82267 0.75476 1.01067 0.93953 1.18723 0.20549 0.18559 0.53360 1.17409 0.81392 0.75868 0.22703 0.83725 0.94028 0.90628 -0.07594 0.00928 0.22898 1.17428 0.81397 0.78174 0.30729 0.89396 0.91853 0.80669 -0.07944 0.24373 0.20405 1.17436 0.81405 0.77648 0.24720 0.92166 0.86821 0.78709 0.13177 -0.01864 0.16455 1.17456 0.81391 0.79772 0.45903 0.97055 0.77966 0.76607 0.12545 0.09598 0.19076 1.17445 0.81419 0.78619 0.47541 0.95382 0.87244 0.74252 0.16944 0.19032 0.19706 0.49592 0.18740 0.49897 0.21368 0.51858 0.21947 0.49165 0.17767 0.48847 0.17373</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1319 3.0756 3.2659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4881</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.0598 -66.6284 -63.6564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5206 -7.8383 3.0476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7217 -2.8469 0.1251 3.5206 -7.8383 3.0476</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.9027 50.0882 1.1483 23.4438 -18.3652 14.6326 -1.6661 -5.4003 3.2001 -7.5171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-919.0022 -694.2737 -95.0507 10.1961 -34.6140 41.1852 -6.0968 -2.0385 -2.0209 -276.6155 -183.9324 -145.9761 18.9424 -9.5176 -3.7419</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8926"
                                 y3="1.716627"
                                 z3="-0.503076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.520219"
                                 y3="0.683577"
                                 z3="0.447795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.444016"
                                 y3="-1.660076"
                                 z3="-0.065397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.060433"
                                 y3="-1.825139"
                                 z3="-0.167063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.23391"
                                 y3="0.342034"
                                 z3="-0.016297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.976801"
                                 y3="2.384313"
                                 z3="0.09185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.122557"
                                 y3="0.240544"
                                 z3="0.313217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.083101"
                                 y3="-1.134187"
                                 z3="0.043957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.037429"
                                 y3="1.023187"
                                 z3="0.143437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.242359"
                                 y3="-0.660014"
                                 z3="0.161014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.17837"
                                 y3="-1.013561"
                                 z3="-0.12393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.735766"
                                 y3="0.98719"
                                 z3="1.426801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.330502"
                                 y3="-0.63258"
                                 z3="0.110183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.139899"
                                 y3="-1.525607"
                                 z3="-0.220583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.830676"
                                 y3="2.91353"
                                 z3="-0.078569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.046098"
                                 y3="2.785662"
                                 z3="-0.095738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 1.452589 0.000000 3.434373 2.400393 0.000000 4.623572 3.651229 2.511941 0.000000 4.376591 3.798094 4.187839 2.469093 0.000000 3.005529 3.042089 4.716160 4.218236 2.400608 0.000000 2.445038 1.472362 2.345626 2.428411 2.381557 2.419367 0.000000 3.420625 2.352161 1.463081 1.352633 2.747981 3.674987 1.401407 0.000000 3.079595 2.597986 3.660749 2.865293 1.386020 1.363451 1.409582 2.433053 0.000000 2.492343 1.552085 1.299514 3.517611 4.590482 4.431219 2.308188 2.213806 3.686527 0.000000 4.916348 4.109344 3.680094 1.382137 1.360996 3.610523 2.656717 2.270901 2.349804 4.443989 0.000000 2.069082 1.047423 3.052833 4.274146 4.272831 3.330475 2.097616 3.023872 3.055966 2.138256 4.661356 0.000000 2.821776 2.263487 2.155320 4.558440 5.650535 5.258787 3.330838 3.286580 4.671348 1.089675 5.526991 2.626846 0.000000 5.993157 5.200377 4.588512 2.101610 2.085817 4.479294 3.748046 3.257441 3.324040 5.464757 1.093650 5.727140 6.540106 0.000000 3.933900 4.059340 5.625092 4.801676 2.603664 1.018929 3.333687 4.479014 2.062019 5.423765 3.942715 4.323937 6.264844 4.630353 0.000000 2.251068 2.677225 4.688918 4.721594 3.280877 1.030767 2.583276 3.924465 2.036237 4.144351 4.356774 2.954262 4.809179 5.307941 1.789236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7096904 1.3011137 0.7641630</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= 119 119 119 119 120 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2926 NPrTT= 15471 LenC2= 2812 LenP2D= 10474.</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= 120 RedAO= T EigKep= 2.18D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16.</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">-541.475826469579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.380306159740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095520309839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.416623683349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036317523609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.532564862351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.884058820999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.602386772957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.069821910606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.655393326910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053006553953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.691703253727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036309926817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.694491833676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002788579948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695394876059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000903042384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695474924182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080048123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695531903312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056979130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695549356583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017453271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695549841316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577280326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027439010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577359613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577337647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577441695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577454024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577454648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577454671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.695577454680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.695577455</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.402874536984e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.469817196624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.854010430160e+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=27391808.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63222 IEndB=       63222 NGot=   402653184 MDV=   376232533</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   376232533 LenY=   376217692</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.18809533e-02 1.21004446e+00 1.28490559e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029632470 0.046514929 -0.053113040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016286602 -0.017028446 0.033999211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029273709 -0.011579873 -0.004214772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523659 -0.016947363 -0.003796872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015132864 -0.009485575 -0.001483697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109328 -0.026072178 -0.001646224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005374970 -0.011582123 0.010657025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013098818 -0.014540765 -0.000044449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497163 0.073893678 0.003928455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030962509 -0.034410420 0.009899838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015287336 0.003469845 0.000004157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002000300 0.007112886 0.012579750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006616414 0.008670822 -0.003334926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006552355 -0.002814580 -0.000532571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006378218 0.002414146 -0.000595068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008988739 0.002385016 -0.002306818</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073893678</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019966492</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">-541.717942402984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.718015984442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073581458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.718002043290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013941152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.718019569257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017525967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.718019829486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997322630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022506856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997402181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997384658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997508773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997516345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997516798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997516857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997516866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717997516872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-541.717997517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.394515069949e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.447468049460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.749125368117e+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=27390707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63222 IEndB=       63222 NGot=   402653184 MDV=   376232533</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   376232533 LenY=   376217692</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=   7260 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="120">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="120">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="120">-18.735075 -14.164572 -14.060208 -14.042667 -14.030202 -14.027453 -10.026487 -10.017516 -10.009018 -9.989885 -9.977472 -1.006136 -0.939411 -0.913851 -0.876912 -0.822819 -0.777183 -0.727791 -0.635976 -0.627952 -0.594442 -0.551552 -0.525663 -0.514340 -0.481703 -0.461188 -0.444438 -0.431547 -0.403525 -0.400308 -0.371424 -0.326736 -0.288034 -0.284755 -0.267246 -0.235849 -0.230614 -0.193901 -0.189283 -0.131746 -0.079677 -0.054095 0.000441 0.031070 0.039575 0.057426 0.075936 0.083216 0.099179 0.105705 0.138893 0.160524 0.164010 0.194498 0.212125 0.215122 0.229441 0.236164 0.246090 0.272173 0.274316 0.293920 0.298541 0.312087 0.331511 0.352256 0.355782 0.370081 0.387766 0.396903 0.414111 0.440493 0.455008 0.474767 0.496807 0.501913 0.534844 0.541801 0.551820 0.576588 0.599589 0.603508 0.634176 0.642839 0.664816 0.677567 0.689034 0.711317 0.737112 0.763853 0.788677 0.803441 0.816811 0.844036 0.857767 0.902653 0.934214 0.964450 1.000223 1.026714 1.093421 1.120825 1.173787 1.288837 1.320353 1.425954 1.453668 1.514779 1.568229 22.295422 22.399711 22.459378 22.527628 22.652076 31.398782 31.428208 31.445031 31.508310 31.515755 41.492075</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="120">29.122348 22.047452 22.046249 22.045723 22.046144 22.045963 15.956492 15.954483 15.953728 15.956531 15.950767 1.897558 1.888691 2.043978 2.030582 2.132129 2.386857 2.007649 1.752398 1.714048 1.639969 1.498584 1.576823 1.731796 1.523360 1.716641 1.574529 1.465026 1.526997 1.893665 1.462919 1.481961 1.999722 1.493220 1.990584 1.712206 1.898725 2.268864 2.290391 1.783515 1.819483 2.004625 1.581212 2.470986 2.376864 1.653512 2.350977 2.065848 2.151580 1.633540 1.526133 1.885634 1.697638 1.603416 1.313050 1.846568 1.355652 1.878080 1.204850 1.479234 1.144563 2.155192 1.649107 1.639580 1.708500 1.757370 2.255811 2.294664 2.090923 2.353470 1.663803 2.555958 2.579636 2.196208 2.342436 2.791239 2.506275 3.176979 2.265393 2.451020 2.237347 2.311316 2.044706 1.897732 2.543589 2.227845 2.415199 2.287927 2.356252 2.512265 2.632144 2.701827 2.763587 2.688624 2.497813 2.583696 2.429911 2.832840 2.890669 3.007914 2.595212 2.689493 2.685351 3.626854 3.833567 4.061141 3.995706 4.346425 4.928010 57.404680 57.402817 57.396973 57.403487 57.396742 80.071820 80.071848 80.069482 80.070989 80.068195 105.849441</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.394515069949D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT505.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:09:15.000+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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.403782 -0.283166 0.047111 0.051437 -0.015239 -0.629953 0.180151 -0.064800 0.133298 -0.173678 -0.375841 0.316683 0.287348 0.261949 0.330679 0.337801</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="34">-14.02745 -10.02649 -10.01752 -10.00902 -9.98989 -9.97747 -1.00614 -0.93941 -0.91385 -0.87691 -0.82282 -0.77718 -0.72779 -0.63598 -0.62795 -0.59444 -0.55155 -0.52566 -0.51434 -0.48170 -0.46119 -0.44444 -0.43155 -0.40352 -0.40031 -0.37142 -0.32674 -0.28803 -0.28476 -0.26725 -0.23585 -0.23061 -0.19390 -0.18928</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.13175 -0.07968 -0.05409 0.00044 0.03107 0.03957 0.05743 0.07594 0.08322 0.09918 0.10571 0.13889 0.16052 0.16401 0.19450 0.21212 0.21512 0.22944 0.23616 0.24609 0.27217 0.27432 0.29392 0.29854 0.31209 0.33151 0.35226 0.35578 0.37008 0.38777 0.39690 0.41411 0.44049 0.45501 0.47477 0.49681 0.50191 0.53484 0.54180 0.55182 0.57659 0.59959 0.60351 0.63418 0.64284 0.66482 0.67757 0.68903 0.71132 0.73711 0.76385 0.78868 0.80344 0.81681 0.84404 0.85777 0.90265 0.93421 0.96445 1.00022 1.02671 1.09342 1.12082 1.17379 1.28884 1.32035 1.42595 1.45367 1.51478 1.56823 22.29542 22.39971 22.45938 22.52763 22.65208 31.39878 31.42821 31.44503 31.50831 31.51575 41.49207</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="120">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="120">-18.73508 -14.16457 -14.06021 -14.04267 -14.03020 -14.02745 -10.02649 -10.01752 -10.00902 -9.98989 -9.97747 -1.00614 -0.93941 -0.91385 -0.87691 -0.82282 -0.77718 -0.72779 -0.63598 -0.62795 -0.59444 -0.55155 -0.52566 -0.51434 -0.48170 -0.46119 -0.44444 -0.43155 -0.40352 -0.40031 -0.37142 -0.32674 -0.28803 -0.28476 -0.26725 -0.23585 -0.23061 -0.19390 -0.18928 -0.13175 -0.07968 -0.05409 0.00044 0.03107 0.03957 0.05743 0.07594 0.08322 0.09918 0.10571 0.13889 0.16052 0.16401 0.19450 0.21212 0.21512 0.22944 0.23616 0.24609 0.27217 0.27432 0.29392 0.29854 0.31209 0.33151 0.35226 0.35578 0.37008 0.38777 0.39690 0.41411 0.44049 0.45501 0.47477 0.49681 0.50191 0.53484 0.54180 0.55182 0.57659 0.59959 0.60351 0.63418 0.64284 0.66482 0.67757 0.68903 0.71132 0.73711 0.76385 0.78868 0.80344 0.81681 0.84404 0.85777 0.90265 0.93421 0.96445 1.00022 1.02671 1.09342 1.12082 1.17379 1.28884 1.32035 1.42595 1.45367 1.51478 1.56823 22.29542 22.39971 22.45938 22.52763 22.65208 31.39878 31.42821 31.44503 31.50831 31.51575 41.49207</array>
                        <matrix cols="120"
                                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   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="120">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="120">1.13288 0.85893 0.97965 0.97905 1.25435 0.93832 1.04493 0.51606 0.34767 0.37679 1.15950 0.83071 0.84455 0.83271 0.98838 0.99720 1.00644 0.19835 0.20218 0.26012 1.15995 0.83011 0.90852 0.76990 0.91862 1.11938 0.83021 -0.02502 0.21261 0.25832 1.15982 0.83024 0.89616 0.75448 0.90790 1.13160 0.87040 -0.11665 0.26219 0.28357 1.15977 0.83033 0.89003 0.73703 1.07217 0.97654 0.87473 0.21138 -0.02000 0.30478 1.15909 0.83130 0.82412 0.74648 1.01995 0.95864 1.16888 0.21077 0.17621 0.50100 1.17420 0.81404 0.75403 0.30434 0.80847 0.91996 0.90692 -0.05515 -0.00221 0.24497 1.17438 0.81405 0.77748 0.34855 0.87093 0.89413 0.80100 -0.08103 0.21642 0.20965 1.17441 0.81412 0.77868 0.24291 0.89976 0.87624 0.77798 0.12417 -0.01986 0.16699 1.17464 0.81396 0.80119 0.46893 0.96329 0.76679 0.76131 0.11607 0.09328 0.18945 1.17450 0.81422 0.78650 0.48313 0.94240 0.86458 0.73703 0.16642 0.18497 0.19879 0.48806 0.17228 0.50247 0.20675 0.51347 0.22903 0.48640 0.17906 0.46860 0.17766</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.428614 -0.320151 0.017404 0.020274 -0.036748 -0.596418 0.130449 -0.025567 0.164611 -0.148904 -0.352542 0.339661 0.290772 0.257492 0.334542 0.353740</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.27972209e-01 1.01512740e+00 1.19354501e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3253 2.5802 3.0337</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9958</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.3247 -68.4268 -62.4433</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0529 -7.1205 1.3420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4069 -4.6952 1.2883 5.0529 -7.1205 1.3420</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.7759 44.2092 -2.1252 27.2538 -20.3240 8.5634 -5.6499 -2.8774 0.8907 -7.9703</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-927.8467 -746.1931 -85.7874 14.0779 -20.0815 61.5752 -22.7657 0.8387 -2.5764 -295.7456 -182.4900 -148.6067 10.3343 -11.7751 -3.5903</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">-541.7179975</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.166E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.855E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5329304,-3.4907455,0.9578151,3.7567317,-5.2939055,0.9977197</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H5N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1279722 1.0151274 1.193545</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.89259996"
                        y3="1.71662716"
                        z3="-0.50307598">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000319515 -0.000239174 0.000515725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000774682 0.000518980 -0.001333245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012096 -0.000286581 -0.000328049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000346735 0.000089993 0.000001337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000530760 0.000484537 0.000030163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027686 0.000080430 0.000433382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000080555 -0.000038181 -0.000134557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000219949 -0.000298798 0.000339605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001186330 -0.000047813 -0.000131053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000103134 0.000423566 0.000636262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000207888 -0.000495703 -0.000080241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000066583 -0.000023379 0.000463321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052977 -0.000281662 -0.000103377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000058023 0.000031258 -0.000006914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000118294 0.000012945 -0.000109654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000219650 0.000069580 -0.000192705</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.52021869"
                        y3="0.68357739"
                        z3="0.4477945"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.44401565"
                        y3="-1.66007637"
                        z3="-0.06539671"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.06043337"
                        y3="-1.82513915"
                        z3="-0.16706291"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.23391031"
                        y3="0.34203447"
                        z3="-0.01629655"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.97680148"
                        y3="2.38431256"
                        z3="0.09185029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12255655"
                        y3="0.24054383"
                        z3="0.31321653"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08310105"
                        y3="-1.13418699"
                        z3="0.04395682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03742913"
                        y3="1.02318718"
                        z3="0.14343684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24235867"
                        y3="-0.66001447"
                        z3="0.16101368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.17837049"
                        y3="-1.01356147"
                        z3="-0.12393014"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.73576559"
                        y3="0.98719001"
                        z3="1.42680113"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.33050155"
                        y3="-0.6325799"
                        z3="0.11018332"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.13989947"
                        y3="-1.52560669"
                        z3="-0.22058335"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.83067584"
                        y3="2.91353021"
                        z3="-0.0785692"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.04609761"
                        y3="2.78566223"
                        z3="-0.09573827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146681</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H5N5O)]</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="-1.8926"
                        y3="1.71663"
                        z3="-0.50308"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.52022"
                        y3="0.68358"
                        z3="0.4478"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.44402"
                        y3="-1.66008"
                        z3="-0.0654"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.06043"
                        y3="-1.82514"
                        z3="-0.16706"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.23391"
                        y3="0.34203"
                        z3="-0.0163"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.9768"
                        y3="2.38431"
                        z3="0.09185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12256"
                        y3="0.24054"
                        z3="0.31322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0831"
                        y3="-1.13419"
                        z3="0.04396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03743"
                        y3="1.02319"
                        z3="0.14344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24236"
                        y3="-0.66001"
                        z3="0.16101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.17837"
                        y3="-1.01356"
                        z3="-0.12393"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.73577"
                        y3="0.98719"
                        z3="1.4268"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3305"
                        y3="-0.63258"
                        z3="0.11018"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.1399"
                        y3="-1.52561"
                        z3="-0.22058"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.83068"
                        y3="2.91353"
                        z3="-0.07857"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0461"
                        y3="2.78566"
                        z3="-0.09574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <formula concise="C 5 H 5 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</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/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12201.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=000146681-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">000146681</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.001317 0.000384 0.020305 0.005353</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">-1.578623e-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">591.3860281646</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8926"
                                 y3="1.716627"
                                 z3="-0.503076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.520219"
                                 y3="0.683577"
                                 z3="0.447795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.444016"
                                 y3="-1.660076"
                                 z3="-0.065397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.060433"
                                 y3="-1.825139"
                                 z3="-0.167063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.23391"
                                 y3="0.342034"
                                 z3="-0.016297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.976801"
                                 y3="2.384313"
                                 z3="0.09185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.122557"
                                 y3="0.240544"
                                 z3="0.313217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.083101"
                                 y3="-1.134187"
                                 z3="0.043957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.037429"
                                 y3="1.023187"
                                 z3="0.143437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.242359"
                                 y3="-0.660014"
                                 z3="0.161014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.17837"
                                 y3="-1.013561"
                                 z3="-0.12393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.735766"
                                 y3="0.98719"
                                 z3="1.426801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.330502"
                                 y3="-0.63258"
                                 z3="0.110183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.139899"
                                 y3="-1.525607"
                                 z3="-0.220583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.830676"
                                 y3="2.91353"
                                 z3="-0.078569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.046098"
                                 y3="2.785662"
                                 z3="-0.095738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 1.452589 0.000000 3.434372 2.400392 0.000000 4.623572 3.651229 2.511941 0.000000 4.376591 3.798094 4.187839 2.469092 0.000000 3.005529 3.042090 4.716160 4.218236 2.400609 0.000000 2.445037 1.472362 2.345625 2.428411 2.381558 2.419367 0.000000 3.420625 2.352161 1.463081 1.352632 2.747981 3.674987 1.401408 0.000000 3.079595 2.597986 3.660749 2.865292 1.386020 1.363452 1.409583 2.433053 0.000000 2.492342 1.552085 1.299514 3.517611 4.590482 4.431219 2.308188 2.213806 3.686527 0.000000 4.916348 4.109344 3.680093 1.382137 1.360995 3.610523 2.656716 2.270900 2.349803 4.443988 0.000000 2.069082 1.047423 3.052833 4.274146 4.272831 3.330475 2.097616 3.023872 3.055966 2.138255 4.661355 0.000000 2.821776 2.263487 2.155320 4.558440 5.650535 5.258787 3.330838 3.286580 4.671348 1.089675 5.526991 2.626846 0.000000 5.993157 5.200377 4.588512 2.101610 2.085817 4.479295 3.748046 3.257441 3.324040 5.464757 1.093650 5.727140 6.540106 0.000000 3.933900 4.059341 5.625091 4.801676 2.603664 1.018929 3.333687 4.479014 2.062019 5.423765 3.942714 4.323937 6.264845 4.630353 0.000000 2.251069 2.677226 4.688917 4.721594 3.280876 1.030766 2.583276 3.924465 2.036237 4.144350 4.356773 2.954262 4.809180 5.307940 1.789235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H5N5O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.007969"
                                 y3="1.415158"
                                 z3="-0.590344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.558933"
                                 y3="0.431271"
                                 z3="0.379372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.246506"
                                 y3="-1.89859"
                                 z3="-0.106444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.263835"
                                 y3="-1.822447"
                                 z3="-0.153736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.219914"
                                 y3="0.448971"
                                 z3="-0.002098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.770198"
                                 y3="2.361487"
                                 z3="0.057308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.122536"
                                 y3="0.123805"
                                 z3="0.278998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.054813"
                                 y3="-1.243059"
                                 z3="0.025678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.96027"
                                 y3="1.013048"
                                 z3="0.12504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.142078"
                                 y3="-0.978144"
                                 z3="0.092218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.297344"
                                 y3="-0.906569"
                                 z3="-0.096039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.824095"
                                 y3="0.72137"
                                 z3="1.350261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.22644"
                                 y3="-1.056145"
                                 z3="0.018273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.305539"
                                 y3="-1.324414"
                                 z3="-0.166893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.572765"
                                 y3="2.96899"
                                 z3="-0.100938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.190443"
                                 y3="2.669604"
                                 z3="-0.154142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-4)9-2-10(3)11/h1-2,10H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.4,11.1/rA:16O1N4N2N2N2NC3C3C3C3C3HHHHH/rB:s1;;;;;s2;s3s4s7;s5s6s7;s2s3;s4s5;s2;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7096906 1.3011137 0.7641631</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= 2926 NPrTT= 15471 LenC2= 2812 LenP2D= 10474.</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= 120 RedAO= T EigKep= 2.18D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16.</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">-541.503619394523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.361354399454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142264995069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.430684177770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069329778317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.173680607953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.257003569817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.620629021077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.446948413123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.676500656621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055871635544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.712841402189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036340745568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.716216006892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003374604704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717654205742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001438198850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717823717654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169511912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717931942551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108224897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717959942721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717960960724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001018003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978616501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017655777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978556648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978759712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978783835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978807398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978808115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978808188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978808201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.717978808204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-541.717978808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.394516027981e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.447468256143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.749126463716e+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=27390903.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63418 IEndB=       63418 NGot=   939524096 MDV=   913103249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   913103249 LenY=   913088408</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=   7260 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523812 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=27382518.</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= 7260 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 3.86D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 1.65D+02 2.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 8.12D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 1.10D-03 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 3.02D-07 5.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 3.23D-11 8.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 9.42D-15 1.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 250 with 51 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 90.66 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">115.329 -4.037 111.185 -1.475 0.016 45.457</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">239.787 -33.249 289.370 -2.573 -3.257 78.893</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">PT440S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:11:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.73508 -14.16457 -14.06021 -14.04266 -14.03020 -14.02745 -10.02648 -10.01752 -10.00902 -9.98988 -9.97747 -1.00614 -0.93941 -0.91385 -0.87691 -0.82282 -0.77718 -0.72779 -0.63597 -0.62795 -0.59444 -0.55155 -0.52566 -0.51434 -0.48170 -0.46119 -0.44444 -0.43154 -0.40352 -0.40031 -0.37142 -0.32673 -0.28803 -0.28475 -0.26725 -0.23585 -0.23061 -0.19390 -0.18928</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.13175 -0.07967 -0.05409 0.00044 0.03107 0.03958 0.05744 0.07594 0.08322 0.09918 0.10571 0.13889 0.16052 0.16401 0.19452 0.21214 0.21513 0.22946 0.23618 0.24611 0.27221 0.27433 0.29394 0.29856 0.31210 0.33152 0.35226 0.35578 0.37010 0.38781 0.39691 0.41412 0.44050 0.45501 0.47479 0.49681 0.50191 0.53483 0.54180 0.55181 0.57659 0.59959 0.60350 0.63419 0.64283 0.66481 0.67756 0.68903 0.71131 0.73711 0.76385 0.78870 0.80344 0.81680 0.84404 0.85776 0.90264 0.93424 0.96445 1.00022 1.02673 1.09341 1.12085 1.17380 1.28884 1.32038 1.42600 1.45368 1.51478 1.56821 22.29543 22.39971 22.45938 22.52763 22.65208 31.39878 31.42821 31.44504 31.50831 31.51576 41.49207</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N N C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.428623 -0.320197 0.017391 0.020275 -0.036797 -0.596425 0.130571 -0.025611 0.164627 -0.148933 -0.352447 0.339664 0.290763 0.257494 0.334534 0.353716</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.428623 0.019467 0.017391 0.020275 -0.036797 0.091825 0.130571 -0.025611 0.164627 0.141829 -0.094953</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">-2.51139465e-01 1.00862613e+00 1.17933708e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15329151e+02 -4.03723398e+00 1.11184761e+02 -1.47511278e+00 1.55490778e-02 4.54567747e+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">-14.9480 -9.1207 -7.5241 -0.0008 -0.0007 -0.0005 115.7569 152.6401 175.3100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">115.7445 152.6389 175.3092 218.8651 281.1643 343.5929 461.4552 495.8574 530.1639 537.8819 571.5073 615.4416 655.4093 662.5172 694.9045 737.9766 774.6467 797.8566 806.6744 855.4167 908.4597 942.5678 968.3806 1016.3729 1154.5128 1192.5427 1222.5956 1252.2074 1270.6063 1289.3551 1313.7812 1389.2706 1441.4971 1517.5161 1553.9033 1572.8117 1653.4534 3130.9313 3176.3908 3237.3105 3382.3261 3630.8241</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">6.3856 6.6838 7.9708 5.4055 5.0642 5.2298 4.3002 7.0036 3.6425 4.4549 1.3477 4.8376 6.2801 5.4054 1.9512 1.6419 9.0360 7.8845 7.1029 2.1017 6.1827 1.4726 3.0059 4.9722 2.8196 1.8595 1.5398 1.8706 1.1060 10.2496 2.5401 1.6759 3.7779 6.2206 8.7726 1.4445 4.6958 1.0728 1.0926 1.1015 1.0558 1.0941</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0504 0.0917 0.1443 0.1526 0.2359 0.3638 0.5395 1.0146 0.6032 0.7594 0.2594 1.0796 1.5894 1.3979 0.5551 0.5268 3.1947 2.9572 2.7232 0.9061 3.0063 0.7708 1.6608 3.0262 2.2143 1.5581 1.3561 1.7281 1.0521 10.0393 2.5831 1.9057 4.6252 8.4402 12.4803 2.1053 7.5639 6.1961 6.4952 6.8015 7.1167 8.4982</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">16.8655 24.0399 11.0567 4.0205 7.8224 9.3801 19.1344 0.7245 14.0209 9.0259 111.8017 18.3776 2.4786 14.4675 72.8391 87.4587 9.2272 50.7160 17.6594 35.2517 12.6229 11.1464 8.0445 9.8863 1.8226 29.6718 4.3445 28.6692 28.4725 49.6974 26.7856 5.6532 30.4104 132.1258 27.3987 9.8214 496.0808 7.1813 12.3668 2.6051 87.2659 95.0001</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.05 0.25 0.33 0.00 -0.04 0.04 0.02 -0.01 -0.15 0.04 -0.03 0.11 -0.01 0.00 0.02 -0.13 -0.06 -0.30 0.01 -0.05 0.04 0.03 -0.03 0.02 -0.03 -0.02 -0.07 0.01 -0.02 -0.19 0.03 -0.01 0.15 0.00 -0.29 0.12 0.01 -0.01 -0.29 0.04 0.00 0.27 -0.19 0.01 -0.40 -0.21 -0.21 -0.24 0.40 0.03 -0.14 0.01 0.00 0.04 -0.02 0.00 0.04 -0.01 0.01 -0.05 -0.06 0.04 -0.12 -0.22 -0.05 0.03 0.01 -0.07 0.30 -0.01 -0.04 0.17 -0.06 -0.02 0.10 -0.01 0.04 -0.08 -0.03 0.05 -0.18 -0.22 0.06 -0.05 0.00 0.06 -0.21 -0.03 0.08 -0.39 -0.32 0.02 -0.20 -0.30 -0.26 -0.03 0.02 0.29 0.07 -0.03 0.01 -0.25 0.03 -0.13 0.24 0.05 -0.06 0.24 -0.03 0.02 -0.24 -0.03 0.01 0.29 -0.03 -0.02 -0.24 0.02 -0.05 0.08 -0.02 0.00 -0.10 -0.01 -0.11 -0.11 0.01 0.00 -0.08 0.03 -0.19 -0.16 0.00 -0.16 -0.13 0.01 0.04 -0.18 -0.05 0.06 0.39 -0.05 0.05 0.39 0.15 0.13 -0.02 0.07 0.03 -0.07 -0.05 -0.05 0.16 0.01 0.00 -0.20 0.02 0.01 0.25 -0.20 -0.04 -0.03 0.01 -0.04 -0.21 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               <property>
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   </module>
</module>
