<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.3462" y3="2.5798" z3="0.9956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0613"
                        y3="-1.5895"
                        z3="0.9957"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4073"
                        y3="-0.9898"
                        z3="0.9960"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7726"
                        y3="1.1457"
                        z3="-0.7986"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.6060"
                        y3="-1.2420"
                        z3="-0.7985"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3788"
                        y3="0.0959"
                        z3="-0.7988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0001"
                        y3="0.0000"
                        z3="-0.3480"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8668"
                        y3="2.3179"
                        z3="-0.0811"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5743"
                        y3="-1.9095"
                        z3="-0.0810"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4410"
                        y3="-0.4086"
                        z3="-0.0811"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0002"
                        y3="0.0001"
                        z3="0.7486"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2404"
                        y3="1.0807"
                        z3="-1.6973"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.3159"
                        y3="-1.6147"
                        z3="-1.6971"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.5564"
                        y3="0.5331"
                        z3="-1.6977"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4982"
                        y3="3.0484"
                        z3="-0.6130"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8914"
                        y3="-2.8216"
                        z3="-0.6130"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3893"
                        y3="-0.2275"
                        z3="-0.6132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.0611</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/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/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-32156.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=000078505.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 2 2 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">8 9 10 7 8 12 7 9 13 7 10 14 11 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2243 1.2243 1.2244 1.4535 1.3776 1.0152 1.4536 1.3777 1.0152 1.4537 1.3776 1.0152 1.0966 1.1024 1.1025 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">7 7 8 7 7 9 7 7 10 4 4 4 5 5 6 1 1 4 2 2 5 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 12 12 9 13 13 10 14 14 5 6 11 6 11 11 4 15 15 5 16 16 6 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">123.0653 117.9631 118.9483 123.0692 117.9617 118.9458 123.0616 117.9622 118.9528 110.8394 110.8575 108.0581 110.8375 108.0618 108.0601 127.6618 121.7448 110.5929 127.6599 121.7492 110.5904 127.6559 121.7555 110.5881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 8 12 12 12 7 7 12 12 9 9 9 13 13 13 7 7 13 13 10 10 10 14 14 14 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">7 7 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">5 6 11 5 6 11 1 15 1 15 4 6 11 4 6 11 2 16 2 16 4 5 11 4 5 11 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-148.2298 88.2422 -29.998 33.544 -89.984 151.7758 -0.0078 -179.7407 178.2018 -1.5312 88.2148 -148.2457 -30.0148 -90.0058 33.5337 151.7645 0.0031 -179.7362 178.2071 -1.5322 -148.2271 88.2438 -29.9881 33.5502 -89.9789 151.7892 0.0056 -179.7357 178.2117 -1.5297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">80</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2775 NPrTT= 14427 LenC2= 2650 LenP2D= 9545.</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= 114 RedAO= T EigKep= 2.85D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 80</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="45">0.00342 0.00968 0.00982 0.01054 0.01555 0.01556 0.01913 0.01987 0.01988 0.01989 0.05966 0.06513 0.06528 0.07897 0.07961 0.15135 0.15512 0.15512 0.15676 0.16000 0.16002 0.18195 0.18201 0.19351 0.22001 0.22007 0.22110 0.22139 0.22943 0.33412 0.33423 0.33914 0.34433 0.37781 0.37785 0.39757 0.45106 0.45115 0.45492 0.49537 0.49547 0.50436 0.81468 0.93489 0.93510</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.35323966D-08.</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">0.00133940 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="70">2.37797 2.37800 2.37798 2.78145 2.62656 1.93279 2.78145 2.62650 1.93279 2.78156 2.62646 1.93279 2.09239 2.10357 2.10357 2.10364 2.11416 2.03717 2.09155 2.11396 2.03744 2.09141 2.11485 2.03721 2.09083 1.91491 1.91519 1.90570 1.91493 1.90635 1.90666 2.16079 2.15903 1.96326 2.16059 2.15920 1.96329 2.16109 2.15895 1.96303 -2.72001 1.45801 -0.63128 0.11979 -1.98537 2.20853 -0.18320 2.97350 -3.01375 0.14295 1.45427 -2.72359 -0.63407 -1.98936 0.11596 2.20549 -0.18320 2.97386 -3.01356 0.14350 -2.72577 1.45226 -0.63707 0.11392 -1.99123 2.20262 -0.18363 2.97387 -3.01421 0.14329</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="70">0.00006 0.00006 0.00006 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="70">-0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00038 -0.00033 -0.00035 -0.00043 -0.00037 -0.00040 0.00004 0.00006 0.00009 0.00012 -0.00037 -0.00042 -0.00039 -0.00044 -0.00049 -0.00046 0.00008 0.00002 0.00016 0.00010 -0.00042 -0.00036 -0.00039 -0.00048 -0.00043 -0.00046 0.00023 -0.00010 0.00030 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="70">0.00009 0.00010 0.00010 -0.00012 -0.00007 -0.00003 -0.00009 -0.00006 -0.00003 -0.00006 -0.00008 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00012 -0.00002 -0.00002 0.00010 -0.00003 -0.00002 0.00008 0.00003 -0.00004 -0.00003 0.00002 -0.00010 0.00008 0.00007 -0.00013 0.00010 0.00002 -0.00009 0.00007 0.00001 -0.00014 0.00012 0.00001 -0.00062 -0.00045 -0.00053 -0.00021 -0.00004 -0.00012 -0.00037 0.00017 -0.00082 -0.00028 -0.00120 -0.00133 -0.00126 -0.00106 -0.00119 -0.00111 -0.00014 0.00001 -0.00032 -0.00017 -0.00143 -0.00129 -0.00138 -0.00108 -0.00095 -0.00103 -0.00028 0.00012 -0.00064 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="70">0.00006 0.00007 0.00007 -0.00011 -0.00009 -0.00004 -0.00008 -0.00008 -0.00004 -0.00005 -0.00009 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00008 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00003 0.00003 -0.00006 -0.00005 0.00004 -0.00013 0.00011 0.00010 -0.00010 0.00010 -0.00001 -0.00006 0.00008 -0.00002 -0.00011 0.00013 -0.00002 -0.00100 -0.00077 -0.00088 -0.00064 -0.00041 -0.00052 -0.00033 0.00023 -0.00072 -0.00016 -0.00157 -0.00176 -0.00165 -0.00149 -0.00168 -0.00157 -0.00006 0.00003 -0.00016 -0.00006 -0.00185 -0.00165 -0.00177 -0.00157 -0.00138 -0.00149 -0.00005 0.00001 -0.00034 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="70">2.37804 2.37807 2.37805 2.78134 2.62647 1.93276 2.78137 2.62642 1.93275 2.78151 2.62637 1.93275 2.09241 2.10357 2.10357 2.10363 2.11419 2.03725 2.09153 2.11396 2.03749 2.09138 2.11486 2.03724 2.09086 1.91485 1.91514 1.90574 1.91480 1.90646 1.90676 2.16069 2.15914 1.96325 2.16052 2.15927 1.96328 2.16098 2.15908 1.96301 -2.72102 1.45724 -0.63216 0.11915 -1.98578 2.20801 -0.18353 2.97373 -3.01447 0.14279 1.45270 -2.72535 -0.63572 -1.99085 0.11428 2.20392 -0.18327 2.97389 -3.01372 0.14344 -2.72762 1.45061 -0.63884 0.11235 -1.99261 2.20113 -0.18368 2.97388 -3.01454 0.14302</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">0.000062 0.000020 0.003823 0.001340</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">-1.504277e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">8 9 10 7 8 12 7 9 13 7 10 14 11 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2584 1.2584 1.2584 1.4719 1.3899 1.0228 1.4719 1.3899 1.0228 1.4719 1.3899 1.0228 1.1072 1.1132 1.1132 1.1132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">7 7 8 7 7 9 7 7 10 4 4 4 5 5 6 1 1 4 2 2 5 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 12 12 9 13 13 10 14 14 5 6 11 6 11 11 4 15 15 5 16 16 6 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">121.1322 116.7213 119.8369 121.121 116.7367 119.8291 121.1718 116.7235 119.7955 109.7163 109.7325 109.1884 109.7174 109.2258 109.2435 123.804 123.7036 112.4864 123.7925 123.7128 112.4884 123.8212 123.699 112.4731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">8 8 8 12 12 12 7 7 12 12 9 9 9 13 13 13 7 7 13 13 10 10 10 14 14 14 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">7 7 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">5 6 11 5 6 11 1 15 1 15 4 6 11 4 6 11 2 16 2 16 4 5 11 4 5 11 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-155.8454 83.5377 -36.1695 6.8636 -113.7533 126.5394 -10.4964 170.3692 -172.675 8.1907 83.3236 -156.0504 -36.3294 -113.9818 6.6442 126.3652 -10.4968 170.3896 -172.6645 8.2219 -156.1753 83.2085 -36.5017 6.5272 -114.089 126.2008 -10.5214 170.39 -172.7012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.3462" y3="2.5798" z3="0.9956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0613"
                                 y3="-1.5895"
                                 z3="0.9957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.4073"
                                 y3="-0.9898"
                                 z3="0.9960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.7726"
                                 y3="1.1457"
                                 z3="-0.7986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.6060"
                                 y3="-1.2420"
                                 z3="-0.7985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3788"
                                 y3="0.0959"
                                 z3="-0.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0001"
                                 y3="0.0000"
                                 z3="-0.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8668"
                                 y3="2.3179"
                                 z3="-0.0811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5743"
                                 y3="-1.9095"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4410"
                                 y3="-0.4086"
                                 z3="-0.0811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.0002"
                                 y3="0.0001"
                                 z3="0.7486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2404"
                                 y3="1.0807"
                                 z3="-1.6973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.3159"
                                 y3="-1.6147"
                                 z3="-1.6971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.5564"
                                 y3="0.5331"
                                 z3="-1.6977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.4982"
                                 y3="3.0484"
                                 z3="-0.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8914"
                                 y3="-2.8216"
                                 z3="-0.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3893"
                                 y3="-0.2275"
                                 z3="-0.6132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.0611</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.508285 0.000000 4.508193 4.508661 0.000000 2.336154 3.515904 4.229978 0.000000 4.229946 2.336195 3.516221 2.393505 0.000000 3.516427 4.230259 2.336207 2.393868 2.393618 0.000000 2.929258 2.929404 2.929275 1.453525 1.453572 1.453696 0.000000 1.224295 4.225412 4.777107 1.377582 3.640820 3.239614 2.489058 0.000000 4.777145 1.224276 4.225981 3.239123 1.377667 3.641108 2.489220 4.286195 0.000000 4.225908 4.777523 1.224367 3.641137 3.239356 1.377637 2.489213 4.286647 4.286646 0.000000 2.614547 2.614894 2.614429 2.074475 2.074562 2.074648 1.096600 2.610036 2.610337 2.610161 0.000000 3.209144 3.880218 4.984631 1.015246 2.570066 2.938936 2.127760 2.069382 3.415437 4.287519 2.947747 0.000000 4.984514 3.209085 3.880606 2.938654 1.015158 2.570040 2.127718 4.287224 2.069361 3.415645 2.947702 2.849541 0.000000 3.881074 4.984735 3.209248 2.570584 2.938625 1.015237 2.127899 3.416256 4.287341 2.069471 2.947920 2.849905 2.849307 0.000000 2.033294 4.941165 5.843703 2.044801 4.386110 4.126610 3.407032 1.102367 4.986942 5.267928 3.659411 2.261418 4.931289 4.102912 0.000000 5.843831 2.033434 4.941983 4.126213 2.044945 4.386404 3.407260 5.267559 1.102498 4.987502 3.659795 4.102128 2.261433 4.931319 5.883154 0.000000 4.941976 5.844026 2.033458 4.386509 4.126254 2.044785 3.407164 4.987643 5.267797 1.102361 3.659549 4.931611 4.102154 2.261454 5.883806 5.883464 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2007801 1.2005426 0.7555429</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="114">1.13250 0.85922 0.97764 0.84131 1.08037 1.25790 1.05254 0.34789 0.41884 0.23515 1.13250 0.85922 0.97764 0.84131 1.11003 1.22823 1.05256 0.36646 0.40024 0.23514 1.13250 0.85922 0.97765 0.84135 1.31704 1.02119 1.05252 0.43577 0.33107 0.23511 1.15918 0.83115 0.83321 0.65330 1.11425 0.99162 1.02008 0.38004 0.10894 0.20869 1.15918 0.83115 0.83320 0.65332 1.08809 1.01772 1.02010 0.28873 0.20045 0.20866 1.15918 0.83115 0.83320 0.65339 0.95632 1.14955 1.01999 0.06489 0.42438 0.20855 1.17431 0.81430 0.74231 0.58479 0.78144 0.78146 1.01622 0.00065 0.00061 0.23854 1.17450 0.81434 0.80008 0.32645 0.81046 0.87618 0.85153 0.14610 0.13780 0.10208 1.17450 0.81434 0.80008 0.32652 0.79598 0.89059 0.85151 0.13365 0.15018 0.10210 1.17450 0.81434 0.80009 0.32647 0.92349 0.76303 0.85158 0.14610 0.13781 0.10203 0.50137 0.16450 0.49712 0.19115 0.49716 0.19109 0.49713 0.19115 0.51840 0.31643 0.51835 0.31653 0.51840 0.31642</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 -0.0015 -9.6518</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.2752 -61.2774 -56.3356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0027 0.0027 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6458 -1.6481 3.2938 0.0027 0.0027 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.2577 -21.1088 -14.4910 13.2507 21.0993 -29.4639 0.0002 0.0016 -29.4465 -0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-858.3103 -858.1467 -227.2616 0.0198 22.0900 -0.0094 -25.5411 0.0125 -0.0009 -286.0640 -195.6306 -195.5955 25.5375 -22.0772 -0.0018</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.023087"
                                 y3="2.643274"
                                 z3="0.777231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.280742"
                                 y3="-1.334864"
                                 z3="0.774565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.299839"
                                 y3="-1.310021"
                                 z3="0.771454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.810521"
                                 y3="1.128742"
                                 z3="-0.818907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.571205"
                                 y3="-1.266532"
                                 z3="-0.817185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.383728"
                                 y3="0.138159"
                                 z3="-0.817791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000593"
                                 y3="0.000539"
                                 z3="-0.333436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.821275"
                                 y3="2.346668"
                                 z3="-0.149276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.62321"
                                 y3="-1.881485"
                                 z3="-0.148683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.442931"
                                 y3="-0.466221"
                                 z3="-0.151059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.000138"
                                 y3="0.001682"
                                 z3="0.773806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.555241"
                                 y3="0.907124"
                                 z3="-1.484022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.005874"
                                 y3="-1.803435"
                                 z3="-1.479177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.566034"
                                 y3="0.896494"
                                 z3="-1.479445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.604996"
                                 y3="3.037195"
                                 z3="-0.534098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.830045"
                                 y3="-2.906093"
                                 z3="-0.531468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.433207"
                                 y3="-0.132826"
                                 z3="-0.535008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.0611</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.574123 0.000000 4.585255 4.580649 0.000000 2.336989 3.281777 4.260417 0.000000 4.257838 2.336847 3.281548 2.407201 0.000000 3.286156 4.258372 2.337132 2.407485 2.407264 0.000000 2.866739 2.866263 2.867905 1.471880 1.471882 1.471937 0.000000 1.258369 4.066596 4.894943 1.389916 3.682914 3.191624 2.492730 0.000000 4.887858 1.258384 4.069832 3.189221 1.389884 3.683523 2.492566 4.303531 0.000000 4.075773 4.891259 1.258374 3.684410 3.188924 1.389863 2.493219 4.308990 4.305402 0.000000 2.641694 2.643390 2.647728 2.112752 2.113229 2.113502 1.107243 2.650530 2.651729 2.653845 0.000000 3.236507 3.264058 4.986436 1.022790 2.477454 3.110098 2.136905 2.095839 3.092586 4.432634 2.887206 0.000000 4.986471 3.236347 3.259618 3.111443 1.022789 2.477541 2.137075 4.433607 2.095730 3.090095 2.886939 3.122129 0.000000 3.266364 4.985700 3.236313 2.477552 3.112083 1.022787 2.136978 3.093800 4.433889 2.095364 2.886299 3.121296 3.124181 0.000000 2.092174 4.613473 5.987528 2.086744 4.435192 4.173411 3.440852 1.113164 4.933790 5.367155 3.674306 2.332817 5.184792 3.941029 0.000000 5.981076 2.092274 4.615300 4.171564 2.086737 4.435965 3.440780 5.362387 1.113161 4.935181 3.675249 3.939987 2.332725 5.185719 5.947548 0.000000 4.623275 5.984070 2.092165 4.436371 4.171359 2.086568 3.441113 4.939362 5.364179 1.113201 3.676812 5.183314 3.938232 2.331909 5.952523 5.949189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2391838 1.2352790 0.7381376</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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2775 NPrTT= 14427 LenC2= 2644 LenP2D= 9565.</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= 114 RedAO= T EigKep= 3.40D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17.</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">-545.611988063789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.055624114608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.556363949181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.532583865482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476959750875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.897495930602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364912065119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.898925232750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001429302148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899760537517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000835304767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899811308452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050770935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899813593852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002285399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899814281399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795180266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019101133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795191634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795246406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795286438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795291183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795291323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795291359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.899795291366</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">-545.899795291</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.441667016887e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.341145005935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.203027270747e+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=22502481.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59168 IEndB=       59168 NGot=  4160749568 MDV=  4139203111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4139203111 LenY=  4139189674</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=   6555 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">5.20859078e-05 -6.07447211e-04 -3.79730314e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022745508 0.001971466 0.039591284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013090386 0.018682731 0.039581675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009587209 -0.020589488 0.039490044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004937083 -0.002921091 -0.004388922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028280 0.005711802 -0.004232759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048271 -0.002761887 -0.004276722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078076 -0.000044884 0.008749109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021275690 0.005744512 -0.030524499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690297 -0.021281840 -0.030576347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015488025 0.015475334 -0.030462385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009225 0.000030831 0.006623500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005516584 -0.000470155 -0.004067875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158020 -0.004601608 -0.004155766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360614 0.004997783 -0.004090858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006575847 0.005468981 -0.005770083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001416270 -0.008358875 -0.005734648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008033580 0.002946388 -0.005754748</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039591284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014839702</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">-545.910507651787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911081367057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573715270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911056316196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025050861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911087518205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031202009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104592856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017074652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104514361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104677931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104697072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104707115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104707956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104707969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911104707967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-545.911104708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.435861620223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.339431388364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.198841276633e+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=22503245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59168 IEndB=       59168 NGot=  4160749568 MDV=  4139203111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4139203111 LenY=  4139189674</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=   6555 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="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.759994 -18.759989 -18.759966 -14.056282 -14.056267 -14.056242 -10.042617 -10.018085 -10.018076 -10.018048 -0.980336 -0.968055 -0.968037 -0.915123 -0.847973 -0.847932 -0.685921 -0.589310 -0.589276 -0.572301 -0.526535 -0.526497 -0.482168 -0.440383 -0.440319 -0.436140 -0.376081 -0.376050 -0.367840 -0.367168 -0.367148 -0.352361 -0.263282 -0.263228 -0.247023 -0.226572 -0.222258 -0.222234 -0.054033 -0.054013 -0.051130 0.038571 0.038606 0.048139 0.083420 0.101869 0.110097 0.110118 0.138087 0.138154 0.170747 0.176823 0.176864 0.229783 0.258146 0.258226 0.272520 0.285283 0.285357 0.301633 0.317763 0.330657 0.330743 0.352598 0.352646 0.369232 0.442883 0.464508 0.464646 0.506361 0.526653 0.526995 0.545772 0.589167 0.589367 0.591389 0.617859 0.618550 0.679051 0.679188 0.716840 0.738574 0.738680 0.766875 0.806030 0.817907 0.818126 0.840903 0.870479 0.870952 0.946104 0.956734 0.957034 0.975208 1.081660 1.081679 1.131789 1.177641 1.307575 1.307702 1.362933 1.626895 1.627094 1.643767 22.353628 22.376556 22.376661 22.480669 31.406446 31.433785 31.433869 41.495848 41.495959 41.496092</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.118023 29.118025 29.118024 22.045253 22.045322 22.045354 15.962581 15.958306 15.958305 15.958306 2.274510 2.554078 2.554135 2.231493 2.178635 2.178638 1.765436 1.690400 1.690518 1.510940 1.442033 1.441746 1.447205 1.647701 1.648215 1.415547 1.603074 1.602980 2.259946 2.290115 2.289856 1.705514 2.086417 2.086602 1.964768 2.309021 2.297992 2.298070 2.131183 2.131177 2.084229 1.341219 1.341016 1.337628 1.548308 2.211903 1.713387 1.713144 1.733379 1.733201 1.851161 1.248466 1.248221 1.632132 1.513864 1.514249 1.218403 2.308053 2.308957 1.491307 2.587343 1.434745 1.443776 2.282631 2.293757 1.933043 2.170108 3.020946 3.025369 3.571129 2.436498 2.437879 2.069836 2.284654 2.284361 2.272540 2.244991 2.243654 2.706112 2.706343 2.565273 2.645661 2.645136 2.588358 2.919056 2.936376 2.937604 2.699405 2.690554 2.690573 3.161594 2.692828 2.693295 2.765289 2.697293 2.697500 2.676735 2.916075 3.882251 3.883043 3.372822 4.972765 4.973102 4.828761 57.393504 57.397133 57.397132 57.398010 80.077331 80.075264 80.075268 105.848928 105.848869 105.849575</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.435861620223D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT588.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:00:31.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.203367 -0.203321 -0.203406 -0.300463 -0.300597 -0.300603 -0.134635 -0.039514 -0.039455 -0.039436 0.334134 0.311731 0.311753 0.311720 0.165161 0.165119 0.165178</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="33">-14.05624 -10.04262 -10.01809 -10.01808 -10.01805 -0.98034 -0.96806 -0.96804 -0.91512 -0.84797 -0.84793 -0.68592 -0.58931 -0.58928 -0.57230 -0.52653 -0.52650 -0.48217 -0.44038 -0.44032 -0.43614 -0.37608 -0.37605 -0.36784 -0.36717 -0.36715 -0.35236 -0.26328 -0.26323 -0.24702 -0.22657 -0.22226 -0.22223</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="76">-0.05403 -0.05401 -0.05113 0.03857 0.03861 0.04814 0.08342 0.10187 0.11010 0.11012 0.13809 0.13815 0.17075 0.17682 0.17686 0.22978 0.25815 0.25823 0.27252 0.28528 0.28536 0.30163 0.31776 0.33066 0.33074 0.35260 0.35265 0.36923 0.44288 0.46451 0.46465 0.50636 0.52665 0.52699 0.54577 0.58917 0.58937 0.59139 0.61786 0.61855 0.67905 0.67919 0.71684 0.73857 0.73868 0.76687 0.80603 0.81791 0.81813 0.84090 0.87048 0.87095 0.94610 0.95673 0.95703 0.97521 1.08166 1.08168 1.13179 1.17764 1.30758 1.30770 1.36293 1.62690 1.62709 1.64377 22.35363 22.37656 22.37666 22.48067 31.40645 31.43378 31.43387 41.49585 41.49596 41.49609</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.75999 -18.75999 -18.75997 -14.05628 -14.05627 -14.05624 -10.04262 -10.01809 -10.01808 -10.01805 -0.98034 -0.96806 -0.96804 -0.91512 -0.84797 -0.84793 -0.68592 -0.58931 -0.58928 -0.57230 -0.52653 -0.52650 -0.48217 -0.44038 -0.44032 -0.43614 -0.37608 -0.37605 -0.36784 -0.36717 -0.36715 -0.35236 -0.26328 -0.26323 -0.24702 -0.22657 -0.22226 -0.22223 -0.05403 -0.05401 -0.05113 0.03857 0.03861 0.04814 0.08342 0.10187 0.11010 0.11012 0.13809 0.13815 0.17075 0.17682 0.17686 0.22978 0.25815 0.25823 0.27252 0.28528 0.28536 0.30163 0.31776 0.33066 0.33074 0.35260 0.35265 0.36923 0.44288 0.46451 0.46465 0.50636 0.52665 0.52699 0.54577 0.58917 0.58937 0.59139 0.61786 0.61855 0.67905 0.67919 0.71684 0.73857 0.73868 0.76687 0.80603 0.81791 0.81813 0.84090 0.87048 0.87095 0.94610 0.95673 0.95703 0.97521 1.08166 1.08168 1.13179 1.17764 1.30758 1.30770 1.36293 1.62690 1.62709 1.64377 22.35363 22.37656 22.37666 22.48067 31.40645 31.43378 31.43387 41.49585 41.49596 41.49609</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">-0.01395 0.58038 0.00329 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.05311 0.07424 0.05278 0.04566 -0.02640 -0.03330 -0.01709 -0.01148 0.02909 0.01928 0.01527 0.00785 -0.01537 -0.01379 0.01893 -0.01216 -0.01067 -0.00609 0.03247 -0.04316 0.01480 0.01159 0.00006 0.00190 -0.00057 0.00108 -0.00145 -0.00042 0.00083 0.00058 -0.00094 0.00256 -0.00486 0.00416 0.01554 -0.01721 -0.00920 0.01194 -0.02250 -0.01628 -0.00861 0.02311 0.02255 0.01808 -0.00909 0.00219 0.00303 -0.00590 -0.01649 0.00113 0.01808 -0.00170 0.00147 0.00094 -0.00740 0.00647 0.01218 0.00564 -0.03145 -0.01527 -0.00648 0.00090 0.00714 -0.01555 -0.00574 0.01543 -0.01118 -0.00111 0.00792 -0.00001 0.00903 -0.00587 0.00273 0.00077 0.00091 0.00369 0.00228 0.00920 -0.00530 0.00700 0.00129 0.02079 -0.00868 -0.00246 -0.00894 -0.01084 -0.00753 0.01087 -0.01807 0.00494 0.03334 -0.09069 -0.07808 -0.07746 -0.00281 0.00080 -0.00544 0.00010 0.00297 0.00203 -0.00095 -1.40090 0.78861 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="114">1.13256 0.85918 0.97811 0.86011 1.08283 1.25837 1.02593 0.32298 0.42837 0.28713 1.13256 0.85918 0.97811 0.86010 1.11168 1.22962 1.02583 0.36207 0.38860 0.28780 1.13256 0.85918 0.97811 0.86008 1.31793 1.02345 1.02575 0.44183 0.30876 0.28790 1.15922 0.83112 0.83311 0.68348 1.05995 0.97241 1.07248 0.32169 0.10133 0.31225 1.15922 0.83112 0.83311 0.68358 1.04235 0.98925 1.07325 0.23257 0.18910 0.31348 1.15922 0.83112 0.83311 0.68364 0.94570 1.08578 1.07334 0.07924 0.34230 0.31378 1.17441 0.81432 0.74759 0.56309 0.77297 0.77303 0.99327 -0.00592 -0.00592 0.18829 1.17457 0.81434 0.80054 0.36037 0.84598 0.86206 0.79334 0.13899 0.12921 0.11746 1.17457 0.81434 0.80054 0.36046 0.79555 0.91313 0.79275 0.11825 0.14960 0.11783 1.17457 0.81434 0.80053 0.36044 0.92096 0.78773 0.79276 0.14501 0.12292 0.11795 0.49961 0.16153 0.48907 0.18184 0.48906 0.18178 0.48907 0.18180 0.51010 0.30722 0.51010 0.30722 0.51010 0.30733</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.235573 -0.235544 -0.235543 -0.347039 -0.347033 -0.347235 -0.015122 -0.036871 -0.037011 -0.037206 0.338860 0.329090 0.329161 0.329131 0.182679 0.182685 0.182570</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">-2.71774193e-03 9.78429645e-04 -3.03287297e+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">-0.0069 0.0025 -7.7088</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.3141 -60.3080 -57.6655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0468 -0.0158 -0.0251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8849 -0.8788 1.7637 -0.0468 -0.0158 -0.0251</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.9487 -28.3059 12.7860 22.9041 28.4156 -23.8198 -0.0297 -0.0147 -23.8527 -0.0521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-873.6489 -872.7922 -202.4769 -0.8629 5.5087 -1.0456 -19.4967 -0.3916 -0.1956 -291.0568 -185.2014 -185.2240 19.2028 -5.8495 -0.2124</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">-545.9111047</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.927E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.023E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6579019,-0.6533852,1.311287,-0.0348082,-0.0117814,-0.0186494</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0027177 0.0009784 -3.032873</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02308659"
                        y3="2.64327432"
                        z3="0.77723064">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000063121 0.000011660 0.000015845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038791 0.000044939 0.000032626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026203 -0.000046539 0.000038916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006652 -0.000042601 0.000042333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032864 0.000018637 0.000020971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013704 0.000015857 0.000022655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020867 0.000005832 -0.000028764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000086782 -0.000036763 -0.000028682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000059200 -0.000037219 -0.000037938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012744 0.000049988 -0.000061539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004084 0.000010703 0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019736 0.000024301 -0.000009051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019471 -0.000007516 0.000014426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008465 -0.000018930 0.000006686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006732 -0.000000890 -0.000020563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001477 0.000002555 -0.000008736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006305 0.000005986 -0.000005699</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.28074231"
                        y3="-1.33486373"
                        z3="0.77456483"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.29983869"
                        y3="-1.31002121"
                        z3="0.77145409"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.81052095"
                        y3="1.12874223"
                        z3="-0.8189072"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.57120498"
                        y3="-1.26653221"
                        z3="-0.81718491"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.38372774"
                        y3="0.1381589"
                        z3="-0.81779077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00059343"
                        y3="0.00053934"
                        z3="-0.33343644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82127456"
                        y3="2.34666839"
                        z3="-0.149276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6232102"
                        y3="-1.88148467"
                        z3="-0.14868312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.44293127"
                        y3="-0.46622123"
                        z3="-0.15105929"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.00013763"
                        y3="0.00168189"
                        z3="0.77380612"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.55524097"
                        y3="0.90712381"
                        z3="-1.48402171"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.00587375"
                        y3="-1.80343505"
                        z3="-1.47917725"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.56603397"
                        y3="0.89649371"
                        z3="-1.47944503"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.60499572"
                        y3="3.037195"
                        z3="-0.53409767"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.83004489"
                        y3="-2.90609326"
                        z3="-0.53146814"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43320745"
                        y3="-0.13282623"
                        z3="-0.53500815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.0611</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7N3O3)]</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="0.02309"
                        y3="2.64327"
                        z3="0.77723"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.28074"
                        y3="-1.33486"
                        z3="0.77457"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.29984"
                        y3="-1.31002"
                        z3="0.77145"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.81052"
                        y3="1.12874"
                        z3="-0.81891"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.57121"
                        y3="-1.26653"
                        z3="-0.81719"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.38373"
                        y3="0.13816"
                        z3="-0.81779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00059"
                        y3="0.00054"
                        z3="-0.33344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82128"
                        y3="2.34667"
                        z3="-0.14928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62321"
                        y3="-1.88149"
                        z3="-0.14868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.44293"
                        y3="-0.46622"
                        z3="-0.15106"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.00014"
                        y3="0.00168"
                        z3="0.77381"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.55524"
                        y3="0.90712"
                        z3="-1.48402"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.00587"
                        y3="-1.80344"
                        z3="-1.47918"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.56603"
                        y3="0.89649"
                        z3="-1.47945"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6050"
                        y3="3.0372"
                        z3="-0.5341"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.83005"
                        y3="-2.90609"
                        z3="-0.53147"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43321"
                        y3="-0.13283"
                        z3="-0.53501"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.0611</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/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/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-18901.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=000078505-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">000078505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 2 2 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000085 0.000037 0.014122 0.003806</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.253309e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">530.0500054155</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.023087"
                                 y3="2.643274"
                                 z3="0.777231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.280742"
                                 y3="-1.334864"
                                 z3="0.774565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.299839"
                                 y3="-1.310021"
                                 z3="0.771454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.810521"
                                 y3="1.128742"
                                 z3="-0.818907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.571205"
                                 y3="-1.266532"
                                 z3="-0.817185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.383728"
                                 y3="0.138159"
                                 z3="-0.817791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000593"
                                 y3="0.000539"
                                 z3="-0.333436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.821275"
                                 y3="2.346668"
                                 z3="-0.149276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.62321"
                                 y3="-1.881485"
                                 z3="-0.148683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.442931"
                                 y3="-0.466221"
                                 z3="-0.151059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.000138"
                                 y3="0.001682"
                                 z3="0.773806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.555241"
                                 y3="0.907124"
                                 z3="-1.484022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.005874"
                                 y3="-1.803435"
                                 z3="-1.479177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.566034"
                                 y3="0.896494"
                                 z3="-1.479445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.604996"
                                 y3="3.037195"
                                 z3="-0.534098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.830045"
                                 y3="-2.906093"
                                 z3="-0.531468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.433207"
                                 y3="-0.132826"
                                 z3="-0.535008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.0611</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 4.574122 0.000000 4.585255 4.580649 0.000000 2.336989 3.281777 4.260417 0.000000 4.257837 2.336847 3.281548 2.407200 0.000000 3.286157 4.258372 2.337132 2.407485 2.407264 0.000000 2.866739 2.866262 2.867905 1.471880 1.471881 1.471938 0.000000 1.258370 4.066596 4.894943 1.389915 3.682913 3.191624 2.492730 0.000000 4.887858 1.258384 4.069833 3.189221 1.389884 3.683523 2.492566 4.303531 0.000000 4.075773 4.891258 1.258374 3.684410 3.188924 1.389862 2.493219 4.308989 4.305401 0.000000 2.641694 2.643390 2.647728 2.112752 2.113229 2.113502 1.107243 2.650529 2.651729 2.653845 0.000000 3.236507 3.264058 4.986436 1.022790 2.477454 3.110098 2.136905 2.095839 3.092586 4.432634 2.887206 0.000000 4.986471 3.236346 3.259618 3.111443 1.022789 2.477542 2.137074 4.433607 2.095729 3.090095 2.886938 3.122129 0.000000 3.266364 4.985700 3.236313 2.477552 3.112083 1.022787 2.136979 3.093800 4.433889 2.095364 2.886299 3.121296 3.124182 0.000000 2.092174 4.613473 5.987528 2.086744 4.435192 4.173411 3.440852 1.113164 4.933791 5.367155 3.674306 2.332817 5.184792 3.941029 0.000000 5.981076 2.092274 4.615300 4.171564 2.086737 4.435965 3.440779 5.362386 1.113161 4.935181 3.675249 3.939987 2.332725 5.185719 5.947548 0.000000 4.623275 5.984070 2.092165 4.436370 4.171358 2.086567 3.441113 4.939362 5.364178 1.113201 3.676812 5.183313 3.938232 2.331908 5.952522 5.949189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.655239"
                                 y3="-2.061584"
                                 z3="0.888894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96544"
                                 y3="2.460225"
                                 z3="0.885532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.616433"
                                 y3="-0.39504"
                                 z3="0.886531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.334554"
                                 y3="-0.385164"
                                 z3="-0.707444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.336255"
                                 y3="1.347752"
                                 z3="-0.704703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.001897"
                                 y3="-0.965652"
                                 z3="-0.704023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000441"
                                 y3="-0.00116"
                                 z3="-0.220865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.097607"
                                 y3="-1.33478"
                                 z3="-0.038231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.109816"
                                 y3="2.482164"
                                 z3="-0.036941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.207268"
                                 y3="-1.146554"
                                 z3="-0.036136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.001853"
                                 y3="-0.00128"
                                 z3="0.886375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.781595"
                                 y3="0.249726"
                                 z3="-1.373154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.113216"
                                 y3="1.419216"
                                 z3="-1.366007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6762"
                                 y3="-1.674249"
                                 z3="-1.365767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.140225"
                                 y3="-1.391995"
                                 z3="-0.423989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.362417"
                                 y3="3.414752"
                                 z3="-0.419569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.77891"
                                 y3="-2.021553"
                                 z3="-0.419306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.0611</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2391839 1.2352790 0.7381376</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= 2775 NPrTT= 14427 LenC2= 2644 LenP2D= 9565.</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= 114 RedAO= T EigKep= 3.40D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17.</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">-545.627960797566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.095798743621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.532162053945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.538090517936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442291774315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.909395960884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.371305442948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.910213361712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000817400828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.910902025824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000688664112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911016746053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114720229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911020175526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003429472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911021864089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001688563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086130486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064266397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086138681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086171075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086198667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086204827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086204916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086204921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.911086204926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-545.911086205</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.435862212469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.339431486495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.198841736282e+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=22503205.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59128 IEndB=       59128 NGot=   939524096 MDV=   917977679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977679 LenY=   917964242</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=   6555 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523808 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=22495363.</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= 6555 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.35D-15 1.85D-09 XBig12= 1.09D+02 4.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.35D-15 1.85D-09 XBig12= 6.59D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.35D-15 1.85D-09 XBig12= 3.79D-01 8.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.35D-15 1.85D-09 XBig12= 1.69D-04 1.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.35D-15 1.85D-09 XBig12= 3.00D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.35D-15 1.85D-09 XBig12= 2.79D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 5.35D-15 1.85D-09 XBig12= 4.84D-16 2.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 248 with 54 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 71.64 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">77.192 0.033 77.084 -0.013 0.005 60.638</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">124.752 0.121 124.513 -0.091 0.009 135.244</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">PT401.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:02:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-18.76000 -18.75998 -18.75996 -14.05629 -14.05627 -14.05624 -10.04262 -10.01809 -10.01807 -10.01805 -0.98034 -0.96805 -0.96803 -0.91512 -0.84797 -0.84793 -0.68592 -0.58931 -0.58928 -0.57230 -0.52653 -0.52650 -0.48217 -0.44038 -0.44032 -0.43614 -0.37608 -0.37605 -0.36784 -0.36717 -0.36715 -0.35236 -0.26328 -0.26323 -0.24702 -0.22657 -0.22225 -0.22223</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="76">-0.05403 -0.05402 -0.05113 0.03857 0.03861 0.04814 0.08342 0.10187 0.11009 0.11012 0.13809 0.13815 0.17075 0.17683 0.17686 0.22978 0.25815 0.25822 0.27253 0.28528 0.28536 0.30164 0.31777 0.33066 0.33073 0.35260 0.35265 0.36923 0.44289 0.46450 0.46465 0.50636 0.52665 0.52699 0.54577 0.58917 0.58937 0.59139 0.61787 0.61854 0.67905 0.67919 0.71685 0.73858 0.73868 0.76688 0.80603 0.81791 0.81813 0.84090 0.87048 0.87095 0.94610 0.95674 0.95703 0.97521 1.08166 1.08168 1.13179 1.17766 1.30758 1.30771 1.36294 1.62688 1.62708 1.64375 22.35363 22.37655 22.37667 22.48067 31.40644 31.43378 31.43387 41.49585 41.49596 41.49609</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.235587 -0.235535 -0.235533 -0.347105 -0.347013 -0.347269 -0.015010 -0.036852 -0.037073 -0.037220 0.338856 0.329092 0.329168 0.329148 0.182674 0.182685 0.182572</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O O N N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.235587 -0.235535 -0.235533 -0.018012 -0.017845 -0.018121 0.323847 0.145822 0.145612 0.145352</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">4.34042415e-03 -3.45681484e-03 -3.03286151e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.71920317e+01 3.27111611e-02 7.70841928e+01 -1.33707672e-02 5.07118263e-03 6.06377849e+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">-11.9140 -4.2325 -0.0002 0.0007 0.0009 7.3953 35.3074 36.0739 60.4354</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">35.0779 36.0562 60.4318 137.2224 166.2151 166.8728 273.5383 273.8345 285.9809 427.7375 428.7817 527.1821 530.6959 531.6528 613.4735 677.2314 788.4300 788.8048 961.0328 962.4645 962.5149 1013.1298 1042.9467 1043.1289 1178.9890 1179.7436 1187.2998 1317.0195 1317.5780 1361.2312 1363.3774 1363.5896 1433.7928 1434.3714 1456.4690 1636.1811 1636.4030 1646.9575 2948.5565 2949.0576 2950.4115 3018.1546 3539.2044 3541.9790 3542.0954</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">7.9922 7.9177 6.8628 6.1344 4.1787 4.1813 3.5747 3.5762 2.9316 4.8139 4.8065 4.7331 1.1476 1.1449 1.1685 6.5642 5.7370 5.7449 1.6198 1.6182 1.6178 3.8212 3.2964 3.2998 2.7582 2.7651 2.4680 1.1978 1.1974 1.2369 1.2184 1.2189 1.7562 1.7546 1.8067 5.8342 5.8354 6.6939 1.0881 1.0881 1.0883 1.0845 1.0784 1.0791 1.0791</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0058 0.0061 0.0148 0.0681 0.0680 0.0686 0.1576 0.1580 0.1413 0.5189 0.5207 0.7750 0.1904 0.1907 0.2591 1.7738 2.1012 2.1060 0.8814 0.8832 0.8830 2.3109 2.1126 2.1155 2.2589 2.2674 2.0498 1.2241 1.2248 1.3503 1.3343 1.3353 2.1272 2.1269 2.2581 9.2023 9.2066 10.6977 5.5738 5.5758 5.5814 5.8206 7.9588 7.9764 7.9769</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">4.7098 4.9350 16.3059 9.4028 18.5728 18.8178 15.9247 16.0768 35.0902 35.6384 35.5330 11.8442 25.8438 25.4541 190.6112 25.7334 3.2176 3.2189 0.3465 2.8459 2.8396 5.6971 9.6683 9.7875 133.4898 133.7891 4.6124 41.3408 42.4199 7.4112 14.1906 14.0824 293.8624 294.9930 30.5788 180.3467 181.6958 321.7258 124.6105 126.6710 44.6823 0.3450 36.9603 25.5876 25.7525</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.32 -0.25 -0.14 0.14 0.20 -0.01 -0.17 -0.18 0.16 -0.08 0.07 0.12 -0.08 0.08 -0.11 -0.08 0.07 -0.02 -0.04 0.10 0.00 0.11 -0.13 0.05 0.03 0.12 -0.12 -0.15 -0.07 0.07 0.07 0.17 0.00 -0.23 0.15 0.30 -0.18 0.02 -0.23 -0.09 0.13 -0.08 0.06 -0.17 0.18 0.00 0.09 -0.23 -0.19 -0.09 0.06 -0.10 -0.11 -0.09 0.36 0.04 0.19 -0.03 0.35 -0.06 -0.07 -0.09 -0.06 -0.08 -0.08 -0.09 -0.07 -0.07 0.12 -0.10 -0.04 -0.01 -0.07 -0.12 -0.11 0.17 -0.03 0.01 -0.02 0.14 0.10 -0.17 0.07 -0.01 -0.05 -0.13 -0.12 -0.20 -0.14 -0.24 -0.06 -0.23 0.29 -0.05 -0.16 -0.17 0.19 -0.08 -0.07 0.02 0.11 0.23 0.03 0.22 0.20 0.14 -0.14 0.19 -0.19 -0.10 0.20 0.04 -0.12 -0.16 -0.12 0.04 -0.16 0.10 0.10 -0.17 0.01 0.00 -0.18 0.04 -0.01 0.02 -0.04 -0.03 0.02 0.00 0.03 0.01 0.01 0.00 -0.18 0.04 -0.27 -0.29 -0.24 0.12 -0.28 0.22 0.17 -0.31 0.06 -0.13 0.00 -0.16 0.02 0.00 0.09 0.11 -0.02 -0.25 -0.09 0.05 0.05 0.27 0.05 0.20 -0.18 0.05 0.04 -0.13 0.02 -0.13 0.03 0.02 0.09 0.10 0.02 0.00 0.00 0.07 -0.04 -0.14 -0.08 -0.09 0.11 -0.08 0.14 0.03 -0.08 0.00 0.00 0.06 0.11 -0.23 -0.12 -0.24 0.02 -0.11 0.14 0.20 -0.12 0.05 -0.18 -0.32 -0.16 0.05 -0.32 0.13 0.12 -0.32 0.14 0.16 0.02 -0.02 0.00 0.07 0.20 -0.06 -0.09 -0.01 -0.01 -0.13 -0.07 0.06 -0.01 -0.09 -0.03 0.15 -0.07 0.07 0.00 0.08 -0.06 -0.12 -0.07 0.04 0.02 -0.09 -0.14 0.10 -0.21 0.14 0.00 0.01 -0.11 -0.24 -0.10 0.07 -0.05 -0.20 -0.11 0.29 0.13 -0.33 -0.23 -0.12 0.06 0.01 -0.33 -0.35 0.22 0.10 0.07 0.09 -0.07 0.23 -0.07 -0.13 0.02 -0.03 -0.02 -0.10 -0.09 0.04 -0.05 0.16 -0.04 -0.02 -0.07 -0.07 -0.07 0.00 0.05 -0.13 -0.05 0.15 0.01 0.13 -0.03 0.03 -0.08 -0.14 -0.21 0.00 -0.01 -0.20 -0.19 0.17 -0.09 0.31 -0.02 0.00 -0.11 0.09 -0.34 -0.11 0.47 -0.09 0.26 0.06 0.12 -0.14 0.15 0.07 -0.12 0.02 0.12 0.07 0.03 -0.02 0.05 -0.03 -0.03 -0.13 -0.05 -0.11 0.10 0.03 -0.09 0.04 -0.04 -0.13 0.00 -0.08 0.16 0.06 -0.11 -0.05 -0.05 0.08 0.03 -0.01 -0.14 -0.21 0.00 -0.02 0.14 0.02 -0.18 -0.08 -0.05 0.09 -0.11 0.03 -0.23 0.39 0.45 -0.24 -0.09 -0.32 0.18 0.15 -0.13 0.05 0.01 -0.01 -0.01 -0.11 -0.10 0.13 -0.10 0.11 -0.12 0.00 -0.03 -0.04 -0.01 -0.10 -0.06 0.07 0.13 -0.13 0.04 0.00 -0.07 -0.01 0.02 0.14 -0.04 0.04 0.07 0.16 -0.06 -0.21 0.14 0.00 -0.17 0.05 0.05 0.05 -0.11 -0.01 0.08 0.17 -0.04 -0.10 -0.04 0.11 0.39 -0.05 0.34 0.15 0.37 -0.44 0.03 0.09 0.02 0.07 -0.07 0.02 -0.09 -0.02 0.02 0.00 0.10 0.07 0.09 -0.05 0.07 -0.09 -0.05 0.07 0.00 0.00 0.13 0.06 -0.06 -0.12 -0.08 -0.03 -0.12 0.02 0.08 -0.12 0.00 0.00 0.12 0.08 0.05 -0.03 0.00 -0.09 -0.03 -0.08 0.04 -0.03 0.17 -0.32 -0.37 -0.36 0.01 -0.37 0.19 0.31 -0.37 0.03 0.02 0.00 0.07 -0.06 -0.03 0.13 0.02 0.03 -0.19 0.05 0.04 0.12 -0.10 0.17 0.09 0.25 -0.21 -0.12 -0.02 0.00 -0.10 -0.07 -0.01 0.00 -0.05 -0.10 -0.06 0.03 0.11 -0.13 -0.25 0.00 -0.14 -0.12 -0.16 0.10 -0.24 0.13 0.09 0.03 0.03 -0.09 -0.24 -0.02 -0.18 -0.05 -0.32 -0.30 -0.23 0.34 0.04 0.12 -0.03 -0.05 0.08 0.01 0.03 0.03 0.02 -0.09 0.21 0.22 -0.23 -0.11 -0.14 0.11 -0.08 -0.08 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               <property>
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                        x3="2.280742"
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                        id="a3"
                        x3="-2.299839"
                        y3="-1.310021"
                        z3="0.771454"/>
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                        id="a4"
                        x3="0.810521"
                        y3="1.128742"
                        z3="-0.818907"/>
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                        id="a5"
                        x3="0.571205"
                        y3="-1.266532"
                        z3="-0.817185"/>
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                        id="a6"
                        x3="-1.383728"
                        y3="0.138159"
                        z3="-0.817791"/>
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                        id="a7"
                        x3="-0.000593"
                        y3="0.000539"
                        z3="-0.333436"/>
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                        id="a8"
                        x3="0.821275"
                        y3="2.346668"
                        z3="-0.149276"/>
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                        id="a9"
                        x3="1.62321"
                        y3="-1.881485"
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                        id="a10"
                        x3="-2.442931"
                        y3="-0.466221"
                        z3="-0.151059"/>
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                        id="a11"
                        x3="0.000138"
                        y3="0.001682"
                        z3="0.773806"/>
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                        id="a12"
                        x3="1.555241"
                        y3="0.907124"
                        z3="-1.484022"/>
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                        id="a13"
                        x3="0.005874"
                        y3="-1.803435"
                        z3="-1.479177"/>
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                        id="a14"
                        x3="-1.566034"
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                        z3="-1.479445"/>
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                        id="a15"
                        x3="1.604996"
                        y3="3.037195"
                        z3="-0.534098"/>
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                        id="a16"
                        x3="1.830045"
                        y3="-2.906093"
                        z3="-0.531468"/>
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                        id="a17"
                        x3="-3.433207"
                        y3="-0.132826"
                        z3="-0.535008"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.0611</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,4,5,6,1,2,3/E:(1,2,3)(5,6,7)(8,9,10)/CRV:1.3,2.3,3.3,8.1,9.1,10.1/rA:17O1O1O1NNNCC3C3C3HHHHHHH/rB:;;;;;s4s5s6;s1s4;s2s5;s3s6;s7;s4;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
