<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="0.6963"
                        y3="-0.0455"
                        z3="-0.4099"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5532"
                        y3="2.1690"
                        z3="-0.0401"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3989"
                        y3="0.7653"
                        z3="0.1525"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.2585"
                        y3="-1.5767"
                        z3="-0.0271"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8162"
                        y3="-0.3125"
                        z3="0.4478"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5873"
                        y3="-1.4938"
                        z3="-0.1014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1405"
                        y3="0.9859"
                        z3="-0.0767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8550"
                        y3="-0.4917"
                        z3="0.0549"/>
                  <atom elementType="H" id="a9" x3="2.4836" y3="0.5533" z3="0.4976"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.4472"
                        y3="-0.5384"
                        z3="1.4541"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.4447"
                        y3="-1.7313"
                        z3="0.5343"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.9426"
                        y3="-2.3762"
                        z3="-0.1697"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.9455"
                        y3="-1.2825"
                        z3="-1.1144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0852"
                        y3="3.0371"
                        z3="0.1974"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5254"
                        y3="2.2348"
                        z3="-0.3186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</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/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/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-16047.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=000084114.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">000084114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">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="15">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="15">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="15">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 2 2 3 3 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">5 7 7 14 15 7 8 8 6 9 10 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.4357 1.3693 1.372 1.0144 1.0134 1.298 1.3407 1.1605 1.5138 1.0943 1.0954 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">5 7 7 14 7 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">7 14 15 15 8 6 9 10 9 10 10 11 12 13 12 13 13 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">118.1257 120.7263 122.2563 116.8306 118.4436 109.0095 110.8419 108.9305 108.8593 110.1178 109.0754 110.9763 110.5836 110.5884 108.8388 108.8581 106.8818 110.3059 120.4923 129.2018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4602</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8966</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">7 7 7 5 5 14 14 15 15 8 8 1 1 1 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">5 5 5 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">6 9 10 2 3 1 3 1 3 1 2 11 12 13 11 12 13 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">179.3938 -60.8055 59.2117 59.9984 -119.9994 -179.5901 0.4074 5.5353 -174.4672 -0.0021 -179.9994 -179.4861 -58.5962 59.5964 59.4936 -179.6165 -61.4239 -60.0387 60.8512 179.0438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1895 LenP2D= 7019.</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= 94 RedAO= T EigKep= 4.63D-03 NBF= 94</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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 15 out of a maximum of 66</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="39">0.00148 0.00548 0.01033 0.01655 0.02073 0.02865 0.03859 0.05418 0.05760 0.05812 0.05853 0.08376 0.10206 0.10930 0.13944 0.14344 0.15915 0.15983 0.16097 0.16224 0.19721 0.23518 0.24408 0.25691 0.28170 0.30643 0.32192 0.34244 0.34263 0.34384 0.34551 0.34605 0.45293 0.45637 0.51253 0.52745 0.58368 0.66993 1.21781</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.98478211D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142481 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001963 0.00001960 0.00001960</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">2.81938 2.62489 2.60354 1.92267 1.91748 2.47932 2.52433 2.27645 2.88189 2.09571 2.09551 2.08826 2.08304 2.08303 2.10628 2.03826 2.15200 2.09292 2.21389 1.85550 1.90360 1.90239 1.94006 1.94096 1.91965 1.91782 1.93066 1.93007 1.89607 1.89608 1.89234 2.07880 2.12216 2.08223 3.26904 3.14200 -3.13149 -1.03817 1.05797 -0.00297 3.13936 -3.13975 0.00112 0.00069 3.14156 0.00241 -3.13844 3.14012 -1.04965 1.04705 1.07064 -3.11913 -1.02243 -1.07457 1.01885 3.11555</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">-0.00001 0.00019 -0.00006 0.00000 0.00004 -0.00004 0.00017 -0.00005 0.00005 0.00000 0.00003 0.00002 0.00002 0.00001 0.00017 0.00015 -0.00005 -0.00010 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00003 0.00012 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00007 0.00012 0.00005 0.00005 0.00007 -0.00024 0.00023 -0.00034 -0.00011 -0.00002 -0.00007 -0.00004 0.00005 0.00003 0.00058 0.00078 -0.00020 -0.00083 -0.00004 0.00027 -0.00052 0.00010 -0.00008 -0.00008 0.00030 0.00002 0.00020 0.00021 -0.00008 -0.00001 -0.00035 -0.00045 -0.00004 0.00049 -0.00041 -0.00057 -0.00238 -0.00260 -0.00249 0.00075 0.00076 -0.00013 -0.00014 0.00172 0.00171 -0.00069 -0.00068 0.00045 0.00049 0.00032 0.00096 0.00100 0.00084 0.00069 0.00072 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">-0.00012 0.00029 -0.00020 -0.00006 0.00004 0.00002 0.00010 0.00013 0.00018 0.00000 0.00013 0.00007 0.00001 -0.00001 0.00008 0.00046 -0.00027 -0.00019 -0.00007 -0.00006 0.00016 0.00027 0.00009 -0.00015 -0.00029 0.00007 -0.00012 0.00007 0.00001 0.00002 -0.00006 -0.00023 -0.00002 0.00025 0.00042 0.00049 0.00116 0.00132 0.00123 -0.00056 -0.00108 -0.00106 -0.00055 -0.00364 -0.00314 -0.00144 -0.00195 0.00061 0.00060 0.00050 0.00040 0.00039 0.00029 0.00083 0.00082 0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">-0.00005 0.00041 -0.00015 -0.00001 0.00011 -0.00021 0.00034 -0.00021 0.00006 -0.00002 0.00006 0.00003 0.00006 0.00003 0.00067 0.00133 -0.00039 -0.00094 -0.00011 0.00021 -0.00036 0.00037 0.00001 -0.00023 0.00001 0.00009 0.00009 0.00028 -0.00007 0.00001 -0.00040 -0.00067 -0.00007 0.00074 0.00002 -0.00008 -0.00121 -0.00127 -0.00126 0.00019 -0.00031 -0.00119 -0.00069 -0.00192 -0.00143 -0.00213 -0.00263 0.00107 0.00109 0.00082 0.00137 0.00139 0.00113 0.00151 0.00154 0.00127</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">2.81933 2.62530 2.60339 1.92266 1.91759 2.47910 2.52466 2.27624 2.88195 2.09569 2.09557 2.08829 2.08310 2.08305 2.10695 2.03959 2.15161 2.09199 2.21378 1.85572 1.90324 1.90275 1.94007 1.94073 1.91965 1.91791 1.93074 1.93036 1.89600 1.89609 1.89193 2.07812 2.12209 2.08297 3.26905 3.14192 -3.13270 -1.03945 1.05671 -0.00278 3.13905 -3.14094 0.00043 -0.00123 3.14014 0.00028 -3.14107 3.14118 -1.04856 1.04788 1.07200 -3.11774 -1.02130 -1.07305 1.02039 3.11683</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">0.000191 0.000057 0.004128 0.001424</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.969815e-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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 2 2 3 3 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">5 7 7 14 15 7 8 8 6 9 10 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.492 1.389 1.3777 1.0174 1.0147 1.312 1.3358 1.2046 1.525 1.109 1.1089 1.1051 1.1023 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">5 7 7 14 7 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">7 14 15 15 8 6 9 10 9 10 10 11 12 13 12 13 13 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">120.6812 116.7839 123.3004 119.9157 126.8466 106.3125 109.0685 108.9986 111.1574 111.2089 109.9876 109.8832 110.6185 110.5851 108.6367 108.6374 108.423 119.1064 121.5906 119.303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">187.302</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">7 7 7 5 5 14 14 15 15 8 8 1 1 1 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">5 5 5 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">6 9 10 2 3 1 3 1 3 1 2 11 12 13 11 12 13 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">-179.4211 -59.483 60.617 -0.1703 179.8721 -179.8946 0.064 0.0397 179.9984 0.1381 -179.8195 179.9154 -60.1406 59.9916 61.343 -178.713 -58.5808 -61.5682 58.3758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.6963"
                                 y3="-0.0455"
                                 z3="-0.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.5532"
                                 y3="2.1690"
                                 z3="-0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3989"
                                 y3="0.7653"
                                 z3="0.1525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.2585"
                                 y3="-1.5767"
                                 z3="-0.0271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.8162"
                                 y3="-0.3125"
                                 z3="0.4478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5873"
                                 y3="-1.4938"
                                 z3="-0.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1405"
                                 y3="0.9859"
                                 z3="-0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8550"
                                 y3="-0.4917"
                                 z3="0.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.4836" y3="0.5533" z3="0.4976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.4472"
                                 y3="-0.5384"
                                 z3="1.4541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.4447"
                                 y3="-1.7313"
                                 z3="0.5343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.9426"
                                 y3="-2.3762"
                                 z3="-0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.9455"
                                 y3="-1.2825"
                                 z3="-1.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.0852"
                                 y3="3.0371"
                                 z3="0.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.5254"
                                 y3="2.2348"
                                 z3="-0.3186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.249720 0.000000 2.315935 2.412087 0.000000 3.349918 4.683598 2.501226 0.000000 1.435658 2.826846 3.403781 4.292658 0.000000 2.401796 4.190158 4.588877 4.847079 1.513831 0.000000 1.369322 1.371964 1.297986 3.324952 2.406162 3.686518 0.000000 2.631400 3.589955 1.340747 1.160500 3.696511 4.556607 2.267186 0.000000 2.092023 2.574112 3.903568 5.224914 1.094309 2.135456 2.720820 4.484580 0.000000 2.069130 3.218988 3.390292 4.123619 1.095368 2.152254 2.680976 3.586707 1.783487 0.000000 3.359634 4.889074 5.462531 5.732849 2.161594 1.093460 4.539841 5.463813 2.478802 2.501809 0.000000 2.653888 4.754584 4.597658 4.278876 2.157809 1.094958 3.956219 4.245415 3.052858 2.501931 1.779836 0.000000 2.661840 4.334752 4.967125 5.324509 2.157936 1.095045 3.968105 5.003741 2.486374 3.065254 1.780122 1.759104 0.000000 3.200731 1.014410 2.713972 5.179815 3.778741 5.184481 2.081704 4.029530 3.465791 4.027225 5.842720 5.734851 5.344257 0.000000 2.428067 1.013442 3.306493 5.378699 2.675943 3.882945 2.096065 4.358946 2.100422 3.292297 4.487884 4.632229 3.875743 1.727460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7115418 1.5974844 1.0458982</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="25">-9.97571 -9.94513 -9.90158 -1.03450 -0.89887 -0.86631 -0.81614 -0.72378 -0.63043 -0.59143 -0.55408 -0.52256 -0.49089 -0.45424 -0.42677 -0.37404 -0.36318 -0.34298 -0.33065 -0.32125 -0.30443 -0.27838 -0.26278 -0.23152 -0.22497</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.05868 0.01895 0.04010 0.05183 0.08026 0.08312 0.09086 0.10691 0.11396 0.14400 0.16062 0.16909 0.17461 0.18583 0.21611 0.23836 0.24738 0.26253 0.26920 0.28519 0.30562 0.31748 0.34299 0.35178 0.36023 0.39848 0.42407 0.44150 0.46560 0.47901 0.48858 0.53242 0.56450 0.59634 0.65443 0.66321 0.69091 0.75693 0.78894 0.82995 0.84108 0.86976 0.89420 0.92216 0.96070 0.98703 1.02354 1.06060 1.07837 1.09842 1.12874 1.25249 1.29700 1.35886 1.36701 1.67470 22.35669 22.47671 22.49624 22.61127 31.41305 31.48262 31.52422 41.49585</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="94">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</array>
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                        <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>
                     </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="94">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.13222 0.85951 0.94005 0.86377 1.10088 1.19280 1.18789 0.22971 0.33859 0.39882 1.15903 0.83141 0.82058 0.72191 1.00402 0.97615 1.18533 0.21355 0.20431 0.49997 1.15945 0.83073 0.86863 0.64810 1.00691 1.02562 0.99172 0.07232 0.12830 0.31103 1.16033 0.82971 0.94315 0.72124 0.88704 1.02918 0.83558 0.22103 0.17721 0.22780 1.17437 0.81424 0.75074 0.57689 0.79439 0.94282 0.87207 0.05690 0.11589 0.13496 1.17418 0.81435 0.72790 0.67358 0.91938 0.89409 0.92583 0.19207 0.15642 0.19149 1.17444 0.81438 0.78932 0.18297 0.88450 0.81625 0.80755 0.04742 0.07796 0.15881 1.17441 0.81420 0.77342 0.26663 0.85396 0.91064 0.83868 0.18992 0.17582 0.20298 0.52512 0.29159 0.51968 0.25193 0.51105 0.27434 0.51003 0.23676 0.51177 0.26038 0.48870 0.16863 0.48917 0.16845</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.7107 4.6559 0.8763</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2146</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.2448 -42.7933 -47.7841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2034 0.7967 -1.2149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3041 4.1474 -0.8434 -3.2034 0.7967 -1.2149</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1702 43.7898 -1.2503 18.6370 14.1957 -0.9196 -6.3769 -1.3898 0.1491 -1.4151</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-888.5550 -414.2121 -73.4586 -14.9766 1.5040 3.4159 3.9621 -1.8658 -2.1809 -250.7434 -154.3779 -101.4894 -7.9011 -4.1528 3.2655</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="0.663572"
                                 y3="-0.292365"
                                 z3="-0.012461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.416235"
                                 y3="2.047323"
                                 z3="0.380001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.44622"
                                 y3="0.755115"
                                 z3="-0.120314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.908061"
                                 y3="-1.2377"
                                 z3="-0.685613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.134498"
                                 y3="-0.184497"
                                 z3="0.21261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.700918"
                                 y3="-1.587642"
                                 z3="0.022703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151193"
                                 y3="0.829077"
                                 z3="0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.150048"
                                 y3="-0.340745"
                                 z3="-0.417164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.563033"
                                 y3="0.523458"
                                 z3="-0.525661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.315999"
                                 y3="0.185448"
                                 z3="1.242097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.795273"
                                 y3="-1.575051"
                                 z3="0.175622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.252265"
                                 y3="-2.288479"
                                 z3="0.745608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.491657"
                                 y3="-1.955596"
                                 z3="-0.995071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.213202"
                                 y3="2.844587"
                                 z3="0.437891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.409575"
                                 y3="2.173867"
                                 z3="0.54385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.385234 0.000000 2.357979 2.321391 0.000000 3.755443 4.793521 2.535321 0.000000 1.491950 2.821607 3.716887 5.229095 0.000000 2.414489 4.308179 4.765261 5.664346 1.525028 0.000000 1.389031 1.377733 1.311998 3.528860 2.504040 3.738713 0.000000 2.842988 3.595017 1.335816 1.204647 4.333400 5.027932 2.368060 0.000000 2.129999 2.784085 4.036345 5.749794 1.109003 2.185511 2.796989 4.792886 0.000000 2.129022 2.796228 4.041655 5.747366 1.108894 2.186077 2.803512 4.793287 1.816658 0.000000 3.389426 4.957949 5.743735 6.766846 2.166375 1.105059 4.622146 6.100962 2.532578 2.534753 0.000000 2.661407 4.722696 4.867451 5.457242 2.173637 1.102295 3.992911 4.952380 3.101563 2.524060 1.792968 0.000000 2.659653 4.713974 4.860043 5.456014 2.173211 1.102290 3.985917 4.948448 2.524113 3.101587 1.792973 1.788318 0.000000 3.288163 1.017434 2.489542 5.018923 3.838984 5.320633 2.048574 3.824766 3.744804 3.756944 5.972425 5.702770 5.693101 0.000000 2.635963 1.014684 3.257228 5.638470 2.489400 4.010998 2.112529 4.462929 2.279949 2.294115 4.458871 4.545697 4.537801 1.759119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1153452 1.2450447 0.8999183</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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1880 LenP2D= 6896.</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= 94 RedAO= T EigKep= 4.14D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15.</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">-395.346357364369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.411536288847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065178924478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.472128796941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060592508094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.106059560088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.366069236853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.516777161444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.410717601355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.547054472314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030277310871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550527653854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003473181540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550602658170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075004316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550613574351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010916181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550614145978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550567929031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046216947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550567979411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550567964006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550568046693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550568048769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550568048949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550568048975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.550568048975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-395.550568049</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.942032993587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.634842303006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.895302714484e+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=10932524.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46404 IEndB=       46404 NGot=  4160749568 MDV=  4150732820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4150732820 LenY=  4150723543</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=   4465 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">2.64021108e+00 1.83175892e+00 3.44756276e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">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">-0.003185810 -0.023215709 -0.023907624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020458649 0.018249919 0.007911236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014580910 0.016653766 -0.000782446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036498947 -0.082674241 -0.005012704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019669832 -0.009799906 0.011643445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040418 -0.003965181 -0.006968691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024102357 0.007584409 -0.000275262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029644136 0.074417478 0.007237296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005802794 0.008749192 0.002955499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229750 0.000366359 0.008326727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004939067 -0.000629625 0.004522237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003141343 -0.004655609 0.001163520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003400104 0.001673807 -0.005078876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004359640 0.002131106 0.001267541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937177 -0.004885765 -0.003001899</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082674241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020436979</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569540892247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562342643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021450396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569560191752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002150892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562892843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002701091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562923147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562979453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562982212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562982316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562982341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569562982341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-395.569562982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.937096067065e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.612577684752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.787036418624e+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=10932301.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46404 IEndB=       46404 NGot=  4160749568 MDV=  4150732820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4150732820 LenY=  4150723543</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=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="94">-18.829389 -14.057175 -14.016527 -13.975200 -10.066797 -9.993247 -9.941778 -9.915847 -1.020848 -0.896494 -0.851747 -0.788678 -0.729552 -0.632026 -0.593702 -0.555964 -0.523902 -0.486058 -0.466638 -0.405464 -0.392468 -0.371126 -0.347572 -0.324701 -0.317624 -0.308075 -0.280654 -0.271087 -0.216322 -0.210459 -0.049467 0.013515 0.019617 0.034252 0.064465 0.079164 0.083775 0.100211 0.129427 0.137243 0.137620 0.147277 0.160101 0.175220 0.216286 0.224408 0.241702 0.251135 0.274074 0.296026 0.297885 0.304812 0.325986 0.349651 0.371538 0.378831 0.408291 0.430853 0.467007 0.471990 0.477444 0.545008 0.570138 0.590466 0.653135 0.662849 0.689214 0.780676 0.802249 0.806215 0.819844 0.863634 0.900495 0.908013 0.921537 0.970357 1.031335 1.057825 1.059331 1.081332 1.134880 1.249936 1.297890 1.352960 1.370449 1.678204 22.321419 22.457421 22.485391 22.596357 31.411766 31.490343 31.522455 41.483369</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="94">29.115825 22.046150 22.045886 22.048890 15.961318 15.959908 15.951765 15.956258 2.429370 2.161102 2.050979 2.228514 1.591963 1.832422 1.596130 1.562656 1.665757 1.648640 1.093137 1.279287 1.465350 1.159512 1.127473 2.056856 1.670866 1.478572 2.026196 2.005408 1.824054 1.814558 2.082581 2.051614 1.603953 1.884426 1.246926 1.396969 2.085002 1.609762 1.764207 1.376973 1.310440 1.499829 0.980042 1.630170 1.771705 1.019478 1.138565 1.459028 1.330185 1.472853 1.123647 2.151081 1.425916 1.239953 1.423572 2.426664 2.614452 3.027394 3.098583 1.966755 1.405924 2.233997 2.067882 2.077059 2.090617 2.060503 2.343555 2.985189 2.672135 2.734268 2.840731 2.746245 3.925124 3.099213 3.408162 2.950962 2.494265 2.610783 2.564867 2.778744 2.911816 2.663963 3.641717 3.847184 3.789279 5.271709 57.397054 57.403751 57.407028 57.383518 80.071802 80.070528 80.060762 105.847009</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.937096067065D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT640.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T21:52:33.000+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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.244241 -0.616260 -0.042802 -0.032273 -0.233264 -0.669283 0.246387 -0.200660 0.183289 0.228392 0.214616 0.253202 0.227854 0.342665 0.342378</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="25">-9.99325 -9.94178 -9.91585 -1.02085 -0.89649 -0.85175 -0.78868 -0.72955 -0.63203 -0.59370 -0.55596 -0.52390 -0.48606 -0.46664 -0.40546 -0.39247 -0.37113 -0.34757 -0.32470 -0.31762 -0.30808 -0.28065 -0.27109 -0.21632 -0.21046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.04947 0.01351 0.01962 0.03425 0.06446 0.07916 0.08377 0.10021 0.12943 0.13724 0.13762 0.14728 0.16010 0.17522 0.21629 0.22441 0.24170 0.25113 0.27407 0.29603 0.29788 0.30481 0.32599 0.34965 0.37154 0.37883 0.40829 0.43085 0.46701 0.47199 0.47744 0.54501 0.57014 0.59047 0.65314 0.66285 0.68921 0.78068 0.80225 0.80621 0.81984 0.86363 0.90049 0.90801 0.92154 0.97036 1.03134 1.05782 1.05933 1.08133 1.13488 1.24994 1.29789 1.35296 1.37045 1.67820 22.32142 22.45742 22.48539 22.59636 31.41177 31.49034 31.52246 41.48337</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="94">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="94">-18.82939 -14.05717 -14.01653 -13.97520 -10.06680 -9.99325 -9.94178 -9.91585 -1.02085 -0.89649 -0.85175 -0.78868 -0.72955 -0.63203 -0.59370 -0.55596 -0.52390 -0.48606 -0.46664 -0.40546 -0.39247 -0.37113 -0.34757 -0.32470 -0.31762 -0.30808 -0.28065 -0.27109 -0.21632 -0.21046 -0.04947 0.01351 0.01962 0.03425 0.06446 0.07916 0.08377 0.10021 0.12943 0.13724 0.13762 0.14728 0.16010 0.17522 0.21629 0.22441 0.24170 0.25113 0.27407 0.29603 0.29788 0.30481 0.32599 0.34965 0.37154 0.37883 0.40829 0.43085 0.46701 0.47199 0.47744 0.54501 0.57014 0.59047 0.65314 0.66285 0.68921 0.78068 0.80225 0.80621 0.81984 0.86363 0.90049 0.90801 0.92154 0.97036 1.03134 1.05782 1.05933 1.08133 1.13488 1.24994 1.29789 1.35296 1.37045 1.67820 22.32142 22.45742 22.48539 22.59636 31.41177 31.49034 31.52246 41.48337</array>
                        <matrix cols="94"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="94">0.58054 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.11453 0.05464 0.00582 -0.00241 0.02330 0.01654 -0.01785 -0.03605 -0.00453 -0.00520 -0.00004 0.00000 0.00733 -0.02344 0.00013 0.03341 0.02301 0.00000 0.00008 0.00057 -0.01014 0.00008 0.00001 -0.05569 0.02187 0.00026 -0.01381 -0.00896 -0.00005 0.00777 -0.00190 -0.00110 -0.02451 0.00767 0.00027 0.01447 -0.02463 -0.00027 0.00354 0.00000 -0.00728 -0.00210 -0.00022 0.00417 0.00715 -0.01577 0.00020 -0.01473 -0.00037 -0.00206 -0.00024 -0.00003 0.01065 0.01844 -0.00056 -0.00013 -0.00038 0.01275 -0.00814 -0.00019 0.01410 0.00098 0.01797 -0.01113 -0.00005 -0.00263 0.01059 -0.00085 0.00007 0.00003 -0.00048 -0.01024 -0.01440 -0.02334 0.00744 0.00905 0.00325 0.14797 0.00045 -0.00047 0.00072 -0.00102 -0.00189 -0.00227 -0.00051 -1.73071 0.45927 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.15207 0.07295 0.00774 -0.00323 0.03123 0.02230 -0.02419 -0.04825 -0.00598 -0.00685 -0.00006 0.00000 0.00991 -0.03142 0.00017 0.04496 0.03101 0.00000 0.00011 0.00080 -0.01352 0.00010 0.00002 -0.07488 0.02900 0.00042 -0.01880 -0.01158 -0.00006 0.01013 -0.00263 -0.00152 -0.03384 0.01019 0.00036 0.01875 -0.03414 -0.00039 0.00349 -0.00001 -0.00993 -0.00307 -0.00032 0.00817 0.00935 -0.02050 0.00030 -0.02128 -0.00179 -0.00317 -0.00203 -0.00003 0.01542 0.02652 -0.00067 -0.00018 -0.00050 0.01731 -0.00966 0.00005 0.02026 0.00140 0.02533 -0.01933 0.00036 -0.00324 0.01498 -0.00160 0.00012 0.00003 -0.00058 -0.01526 -0.02411 -0.03703 0.01124 0.01547 0.00588 0.24914 0.00021 0.00013 -0.00020 0.00020 0.00132 0.00158 0.00035 1.88816 0.00897 -0.00002 -0.00006 -0.00004 0.00044 0.00019 0.00018 -0.00012 0.43559 -0.21496 -0.02229 0.00959 -0.09366 -0.06932 0.07748 0.14196 0.01600 0.01908 0.00019 -0.00001 -0.03116 0.09312 -0.00054 -0.13738 -0.09415 0.00000 -0.00033 -0.00378 0.03682 -0.00027 -0.00007 0.21801 -0.07528 -0.00339 0.05843 0.02459 0.00007 -0.01940 0.01154 0.00537 0.11873 -0.02531 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               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.36377561e+00 1.70593085e+00 7.82983918e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.5499 4.3360 1.9901</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7909</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.9777 -42.5984 -48.0759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9614 -2.2466 0.0268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7604 5.6190 0.1414 -4.9614 -2.2466 0.0268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.6091 32.1755 7.0818 17.5822 19.9316 15.6141 1.7898 0.6179 11.4722 6.8234</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1195.0410 -372.0091 -90.2896 -38.5430 -96.0665 15.0362 -19.6910 -68.7896 -34.2513 -282.8654 -205.4274 -92.1246 -25.5031 -28.5595 5.6052</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">-395.569563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.292E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2826826,4.1775604,0.1051222,-3.6886579,-1.670272,0.0199018</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.3637756 1.7059308 0.7829839</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="0.66357172"
                        y3="-0.29236474"
                        z3="-0.01246067">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000190078 -0.000024992 -0.000058308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000152285 -0.000157071 -0.000081886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000120650 0.000080792 0.000104338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026157 0.000052149 0.000010231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000075414 -0.000048061 0.000025438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031797 0.000024775 0.000003340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000211851 0.000203837 0.000061221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000103371 -0.000168069 -0.000103334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013874 -0.000006203 -0.000011481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000051798 0.000015934 0.000015497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012691 -0.000016365 0.000006592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020655 -0.000035078 -0.000014169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004494 -0.000032132 -0.000000937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000111174 0.000081147 0.000016166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000037598 0.000029336 0.000027292</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.41623491"
                        y3="2.0473228"
                        z3="0.38000105"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.44621968"
                        y3="0.75511484"
                        z3="-0.1203145"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.90806061"
                        y3="-1.23769968"
                        z3="-0.68561269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.13449757"
                        y3="-0.18449739"
                        z3="0.21261006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70091794"
                        y3="-1.58764179"
                        z3="0.02270303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15119338"
                        y3="0.82907713"
                        z3="0.07660048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.15004782"
                        y3="-0.34074542"
                        z3="-0.41716353"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.56303348"
                        y3="0.52345827"
                        z3="-0.52566104"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.3159989"
                        y3="0.18544783"
                        z3="1.24209683"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.79527252"
                        y3="-1.57505078"
                        z3="0.17562248"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.25226509"
                        y3="-2.2884793"
                        z3="0.74560792"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.49165688"
                        y3="-1.95559552"
                        z3="-0.99507065"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.21320233"
                        y3="2.84458716"
                        z3="0.43789093"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.40957481"
                        y3="2.17386662"
                        z3="0.54385029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7N3O)]</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="0.66357"
                        y3="-0.29237"
                        z3="-0.01246"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.41624"
                        y3="2.04732"
                        z3="0.3800"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.44622"
                        y3="0.75512"
                        z3="-0.12031"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.90806"
                        y3="-1.2377"
                        z3="-0.68561"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1345"
                        y3="-0.1845"
                        z3="0.21261"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70092"
                        y3="-1.58764"
                        z3="0.0227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15119"
                        y3="0.82908"
                        z3="0.0766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.15005"
                        y3="-0.34075"
                        z3="-0.41716"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.56303"
                        y3="0.52346"
                        z3="-0.52566"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.3160"
                        y3="0.18545"
                        z3="1.2421"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.79527"
                        y3="-1.57505"
                        z3="0.17562"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.25226"
                        y3="-2.28848"
                        z3="0.74561"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.49166"
                        y3="-1.9556"
                        z3="-0.99507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2132"
                        y3="2.84459"
                        z3="0.43789"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.40958"
                        y3="2.17387"
                        z3="0.54385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</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/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/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-22187.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=000084114-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">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="15">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="15">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="15">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">0.000234 0.000093 0.016985 0.006663</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.471649e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">344.5948291190</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="0.663572"
                                 y3="-0.292365"
                                 z3="-0.012461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.416235"
                                 y3="2.047323"
                                 z3="0.380001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.44622"
                                 y3="0.755115"
                                 z3="-0.120314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.908061"
                                 y3="-1.2377"
                                 z3="-0.685613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.134498"
                                 y3="-0.184497"
                                 z3="0.21261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.700918"
                                 y3="-1.587642"
                                 z3="0.022703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151193"
                                 y3="0.829077"
                                 z3="0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.150048"
                                 y3="-0.340745"
                                 z3="-0.417164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.563033"
                                 y3="0.523458"
                                 z3="-0.525661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.315999"
                                 y3="0.185448"
                                 z3="1.242097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.795273"
                                 y3="-1.575051"
                                 z3="0.175622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.252265"
                                 y3="-2.288479"
                                 z3="0.745608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.491657"
                                 y3="-1.955596"
                                 z3="-0.995071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.213202"
                                 y3="2.844587"
                                 z3="0.437891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.409575"
                                 y3="2.173867"
                                 z3="0.54385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.385234 0.000000 2.357980 2.321391 0.000000 3.755443 4.793522 2.535321 0.000000 1.491950 2.821607 3.716887 5.229096 0.000000 2.414489 4.308179 4.765262 5.664346 1.525029 0.000000 1.389031 1.377734 1.311999 3.528861 2.504040 3.738713 0.000000 2.842988 3.595017 1.335815 1.204648 4.333401 5.027933 2.368060 0.000000 2.129998 2.784085 4.036345 5.749794 1.109003 2.185511 2.796988 4.792885 0.000000 2.129022 2.796228 4.041655 5.747366 1.108894 2.186077 2.803512 4.793287 1.816658 0.000000 3.389426 4.957949 5.743736 6.766847 2.166375 1.105059 4.622146 6.100963 2.532578 2.534754 0.000000 2.661407 4.722696 4.867451 5.457242 2.173637 1.102295 3.992911 4.952380 3.101563 2.524060 1.792969 0.000000 2.659653 4.713975 4.860044 5.456014 2.173211 1.102290 3.985918 4.948449 2.524114 3.101588 1.792973 1.788318 0.000000 3.288163 1.017434 2.489542 5.018924 3.838984 5.320633 2.048574 3.824766 3.744803 3.756944 5.972425 5.702770 5.693101 0.000000 2.635963 1.014684 3.257228 5.638470 2.489400 4.010999 2.112529 4.462929 2.279949 2.294115 4.458871 4.545697 4.537802 1.759118 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7N3O</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="0.563061"
                                 y3="-0.256994"
                                 z3="0.004032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.142539"
                                 y3="2.090872"
                                 z3="-0.000966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.634662"
                                 y3="0.597418"
                                 z3="-0.00379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.956946"
                                 y3="-1.565771"
                                 z3="0.001851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.033318"
                                 y3="-0.003498"
                                 z3="0.004742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.704117"
                                 y3="-1.373044"
                                 z3="-0.004584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.33837"
                                 y3="0.799796"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.261248"
                                 y3="-0.58232"
                                 z3="-0.000584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.300901"
                                 y3="0.57944"
                                 z3="-0.899951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.300673"
                                 y3="0.56795"
                                 z3="0.91667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.802685"
                                 y3="-1.253461"
                                 z3="-0.006043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.414134"
                                 y3="-1.953379"
                                 z3="0.886582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.410542"
                                 y3="-1.942291"
                                 z3="-0.901699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.54857"
                                 y3="2.837557"
                                 z3="-0.002746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.131726"
                                 y3="2.316897"
                                 z3="0.001405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1153445 1.2450444 0.8999181</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= 1953 NPrTT= 10059 LenC2= 1880 LenP2D= 6896.</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= 94 RedAO= T EigKep= 4.14D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15.</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">-395.368496023587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.427039049078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058543025491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.467741583393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040702534315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.158614103742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.309127479651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.546681602873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.388067499131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.566757901855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020076298982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569377635948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002619734093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569484006850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106370902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569495874775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011867925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569500160873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004286098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567069929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066909055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569566905085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567108925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567121265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567127690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567128905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567128909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.569567128912</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">-395.569567129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.937095874357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.612577609405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.787036257210e+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=10932269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46372 IEndB=       46372 NGot=   402653184 MDV=   392636468</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636468 LenY=   392627191</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=   4465 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652936 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=10921798.</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= 4465 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.78D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 9.67D+01 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 4.97D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 1.66D-04 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 3.88D-08 4.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 3.90D-12 3.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.00D-15 2.08D-09 XBig12= 2.54D-16 2.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 216 with 48 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 71.27 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">96.643 17.838 78.401 0.029 -0.040 38.754</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">173.058 62.297 158.424 0.064 -0.166 57.089</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">PT219.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T21:53:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.82939 -14.05718 -14.01652 -13.97520 -10.06680 -9.99325 -9.94178 -9.91585 -1.02085 -0.89649 -0.85175 -0.78868 -0.72955 -0.63202 -0.59370 -0.55596 -0.52390 -0.48606 -0.46664 -0.40546 -0.39247 -0.37112 -0.34757 -0.32470 -0.31762 -0.30808 -0.28065 -0.27109 -0.21632 -0.21046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.04947 0.01352 0.01962 0.03425 0.06447 0.07917 0.08378 0.10021 0.12943 0.13725 0.13764 0.14728 0.16010 0.17522 0.21630 0.22446 0.24173 0.25114 0.27409 0.29605 0.29790 0.30483 0.32599 0.34970 0.37152 0.37886 0.40829 0.43086 0.46699 0.47198 0.47745 0.54500 0.57016 0.59044 0.65315 0.66286 0.68921 0.78069 0.80225 0.80619 0.81985 0.86362 0.90049 0.90800 0.92154 0.97035 1.03135 1.05782 1.05934 1.08134 1.13488 1.24995 1.29789 1.35296 1.37051 1.67821 22.32142 22.45741 22.48539 22.59635 31.41176 31.49034 31.52247 41.48337</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N N C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.225119 -0.643539 -0.102115 -0.084461 -0.264070 -0.665925 0.336923 -0.200758 0.218881 0.220074 0.211362 0.244910 0.244769 0.359292 0.349774</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O N N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.225119 0.065528 -0.102115 -0.084461 0.174885 0.035117 0.336923 -0.200758</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">3.25518613e+00 2.05948319e+00 5.36160520e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.66432644e+01 1.78379645e+01 7.84009708e+01 2.94938764e-02 -3.96258529e-02 3.87535023e+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">-4.5479 -0.0002 0.0006 0.0006 6.1108 12.7449 59.9481 89.0407 90.5513</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">59.9468 88.9577 90.5359 162.7886 216.0803 234.5910 351.6186 358.6759 439.8789 475.5083 513.9422 564.2775 612.8146 660.7553 764.1884 833.2263 889.4635 966.7418 1026.0447 1115.4902 1126.6166 1209.2202 1266.3503 1322.5976 1390.0884 1405.4763 1458.2911 1475.8110 1486.1527 1604.7427 1690.6445 2164.1887 2962.7911 3004.6733 3027.9985 3102.0953 3120.0103 3565.2298 3715.0033</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.4941 2.1685 5.6983 6.7786 4.0184 1.1519 3.2299 1.1841 7.2189 3.3376 4.1831 1.3383 7.9280 8.6986 4.5243 1.0887 3.6265 2.4267 2.9699 2.2832 1.3996 3.1386 1.1550 1.8616 1.9372 1.3182 1.0382 1.0654 1.0718 1.2455 6.8627 12.6048 1.0544 1.0367 1.1091 1.0987 1.1020 1.0455 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0074 0.0101 0.0275 0.1058 0.1105 0.0374 0.2353 0.0898 0.8230 0.4446 0.6510 0.2511 1.7542 2.2376 1.5567 0.4453 1.6904 1.3363 1.8421 1.6739 1.0466 2.7039 1.0913 1.9186 2.2055 1.5342 1.3009 1.3672 1.3948 1.8898 11.5572 34.7839 5.4532 5.5145 5.9914 6.2292 6.3203 7.8296 8.9826</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.6992 0.3785 1.4508 0.0301 0.8760 0.0198 0.4948 98.6541 1.8170 1.8364 75.6978 117.0138 14.0634 51.6081 3.4207 3.6679 9.1880 79.2313 130.9748 1.5803 6.2336 66.8778 0.0803 183.9480 121.4865 1.6672 13.4146 10.6706 3.3127 106.1569 801.4167 255.9894 41.0672 14.5829 30.8523 21.3071 23.9445 91.5044 50.3298</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">8 7 7 7 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.36 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.05 -0.26 -0.11 -0.24 0.27 0.11 -0.24 0.00 0.00 -0.44 0.26 0.12 0.06 -0.27 -0.12 0.06 0.00 0.00 -0.33 0.00 0.00 0.25 -0.01 0.01 0.07 0.00 0.02 -0.08 -0.01 0.02 -0.08 0.06 -0.03 0.07 -0.01 -0.01 0.21 -0.04 -0.02 -0.16 -0.01 0.02 -0.02 0.02 0.00 0.00 0.06 0.23 0.38 -0.06 -0.26 0.38 -0.04 -0.05 0.00 -0.15 -0.30 -0.37 0.04 0.27 -0.37 0.00 0.02 -0.15 0.00 0.01 0.00 -0.09 0.08 -0.04 0.00 0.10 0.03 -0.04 0.11 0.03 0.39 -0.17 -0.03 -0.07 -0.07 -0.08 -0.26 -0.16 0.07 -0.03 0.12 0.01 0.15 -0.01 0.00 -0.02 -0.20 -0.15 0.01 0.00 -0.15 -0.24 -0.32 0.01 -0.31 -0.01 0.15 -0.38 -0.24 0.15 0.03 0.13 0.07 0.01 0.07 -0.01 0.00 0.00 0.05 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 0.00 0.31 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.15 -0.08 -0.07 -0.14 0.08 0.07 -0.14 0.00 0.00 -0.24 0.18 0.12 0.13 -0.18 -0.12 0.12 0.00 0.00 0.35 0.00 0.00 0.43 0.16 0.16 0.00 -0.16 0.12 0.00 0.08 -0.15 0.00 -0.16 0.02 0.00 0.19 0.03 0.00 -0.14 -0.14 0.00 0.04 0.04 0.00 0.03 -0.11 0.00 0.27 -0.01 0.00 0.27 -0.01 0.00 -0.10 -0.46 0.00 -0.32 -0.06 0.00 -0.31 -0.06 0.00 -0.28 0.01 0.00 -0.19 0.27 -0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.07 -0.07 -0.15 0.07 0.07 -0.15 0.00 0.00 0.60 -0.46 -0.11 -0.22 0.46 0.12 -0.22 0.00 0.00 -0.02 0.00 0.00 0.10 0.03 0.00 0.00 0.20 -0.12 0.00 0.04 -0.07 0.00 -0.06 -0.01 0.00 -0.05 0.19 0.00 -0.24 0.14 0.00 0.03 -0.05 0.00 0.04 -0.08 0.00 -0.06 0.19 -0.01 -0.06 0.19 0.01 -0.21 -0.13 0.00 -0.40 0.21 -0.01 -0.40 0.21 0.01 0.35 0.02 0.00 0.24 -0.29 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 0.04 0.04 -0.02 -0.05 0.04 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.02 0.03 0.00 0.00 -0.13 0.00 0.00 0.98 0.17 0.04 0.00 0.00 -0.16 0.00 -0.14 0.10 0.00 0.16 -0.17 0.00 0.27 0.11 0.00 0.00 -0.03 0.00 -0.07 -0.11 0.00 -0.47 0.28 0.00 0.27 0.09 -0.01 0.27 0.09 0.01 0.03 -0.37 0.00 -0.20 0.06 -0.01 -0.20 0.06 0.01 0.07 -0.09 0.00 0.02 -0.25 0.00 -0.03 0.18 0.00 0.18 0.06 0.00 -0.11 -0.05 0.00 -0.10 -0.12 0.00 0.03 -0.06 0.00 0.10 -0.06 0.00 -0.12 0.15 0.00 -0.07 -0.13 0.00 0.11 -0.09 0.00 0.11 -0.09 0.00 0.09 0.09 0.00 0.19 -0.10 0.01 0.19 -0.10 -0.01 0.54 0.39 0.00 0.29 -0.37 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.45 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 -0.56 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.10 0.02 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.99 0.00 0.00 0.01 -0.02 -0.02 0.00 0.09 0.24 0.00 0.33 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               <property>
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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7N3O/c1-2-8-4(6)7-3-5/h2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,4,2,3,1/CRV:3.2,4.3,5.1,7.2/rA:15ONN2N1CCC3C2HHHHHHH/rB:;;;s1;s5;s1s2s3;s3s4;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
