<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="N"
                        id="a1"
                        x3="-1.4698"
                        y3="-0.1885"
                        z3="-0.4641"/>
                  <atom elementType="N" id="a2" x3="3.2800" y3="0.3413" z3="0.3294"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.5507"
                        y3="0.7103"
                        z3="-0.0864"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.2724"
                        y3="-0.5379"
                        z3="0.6990"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1811"
                        y3="0.3563"
                        z3="-0.0530"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9448"
                        y3="-0.6060"
                        z3="-0.4227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2492"
                        y3="-0.0756"
                        z3="-0.0021"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.4095"
                        y3="0.7132"
                        z3="-0.7445"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.3030"
                        y3="1.6653"
                        z3="0.3588"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.8543"
                        y3="-0.4428"
                        z3="1.6924"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.9442"
                        y3="-1.3765"
                        z3="0.5670"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0122"
                        y3="1.3026"
                        z3="-0.5866"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.1153"
                        y3="0.6032"
                        z3="1.0167"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7805"
                        y3="-1.5780"
                        z3="0.0580"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9534"
                        y3="-0.7793"
                        z3="-1.5056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0669</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/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-558.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=000014077.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000014077</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">14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">2 2 0 0 0 0 0 1 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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 3 3 3 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 5 7 4 8 9 10 11 6 12 13 7 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.4556 1.4557 1.4583 1.1603 1.5008 1.082 1.0824 1.082 1.0826 1.5265 1.0994 1.0998 1.4696 1.0967 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">3 4 1 1 4 4 8 1 1 3 3 10 1 1 1 6 6 12 5 5 5 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">110.6336 110.5892 115.6732 118.7889 117.8873 118.4328 115.4331 119.9625 115.5087 118.6227 117.7348 114.8236 110.3654 108.693 114.2637 108.1636 109.4475 105.643 110.9662 110.0012 110.1528 109.1106 109.4309 107.092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0934</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">180.0644</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">5 5 5 5 3 3 3 4 4 4 8 8 9 9 1 1 1 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">8 9 10 11 6 12 13 6 12 13 10 11 10 11 7 14 15 7 14 15 7 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">148.5094 4.6241 -4.2527 -148.5448 178.6751 -62.8593 54.8349 111.8385 -129.696 -12.0018 -145.6913 0.1302 1.3491 147.1707 -179.4381 -58.6018 59.2218 61.7731 -177.3906 -59.5669 -52.8593 67.977 -174.1993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">74</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= 1711 NPrTT= 8686 LenC2= 1661 LenP2D= 6310.</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= 86 RedAO= T EigKep= 3.62D-03 NBF= 86</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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 10 out of a maximum of 74</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">0.00386 0.00435 0.02602 0.03639 0.03929 0.04527 0.04567 0.04726 0.04870 0.05658 0.06022 0.06161 0.08150 0.08826 0.12083 0.12230 0.12327 0.14467 0.15984 0.16267 0.17202 0.17951 0.21861 0.23602 0.29046 0.30163 0.33204 0.33340 0.33837 0.34027 0.34121 0.34357 0.35567 0.35711 0.35729 0.35785 0.36024 0.41127 1.22190</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.83024450D-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">0.00269458 0.00000406 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000307 0.00000097 0.00000097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="64">2.84967 2.85803 2.80703 2.25514 2.87585 2.06694 2.07677 2.07800 2.06714 2.93162 2.08759 2.10952 2.77980 2.09116 2.08926 2.02136 2.02206 2.01228 2.06267 2.09942 2.04216 2.00813 2.06093 2.01359 2.04174 2.09907 2.01066 1.88313 1.88691 1.98229 1.91254 1.91396 1.88427 1.96616 1.91532 1.89570 1.90499 1.91128 1.86780 3.13067 3.13025 2.47485 0.00191 -0.00139 -2.47839 2.78325 -1.43287 0.65775 1.59494 -2.62118 -0.53056 -2.58700 0.00052 -0.00363 2.58390 3.10833 -1.04855 0.98786 1.05775 -3.09913 -1.06273 -1.00761 1.11870 -3.12808</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="64">-0.00006 0.00002 -0.00005 0.00020 -0.00001 0.00005 0.00000 0.00001 0.00003 -0.00012 -0.00002 0.00007 0.00008 0.00000 0.00002 0.00001 -0.00005 -0.00007 0.00010 -0.00003 0.00006 -0.00004 0.00010 -0.00007 0.00008 -0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00006 0.00005 0.00002 -0.00002 -0.00001 0.00010 0.00007 0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="64">-0.00054 -0.00011 -0.00011 0.00009 0.00026 0.00013 0.00003 0.00004 0.00008 -0.00013 0.00026 0.00028 -0.00004 0.00017 0.00012 -0.00023 -0.00068 -0.00047 0.00073 -0.00027 0.00044 -0.00025 0.00038 -0.00022 0.00041 -0.00011 -0.00019 0.00040 0.00009 -0.00017 -0.00013 0.00018 -0.00036 -0.00040 0.00057 0.00024 -0.00021 -0.00016 -0.00002 -0.00091 0.00174 0.00075 0.00084 -0.00012 0.00001 -0.00406 -0.00396 -0.00446 -0.00404 -0.00394 -0.00444 -0.00026 -0.00012 -0.00050 -0.00035 0.00009 -0.00003 0.00039 -0.00016 -0.00029 0.00013 0.00025 0.00013 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="64">0.00013 0.00030 -0.00008 0.00012 -0.00039 0.00008 -0.00001 -0.00002 0.00004 -0.00045 -0.00024 0.00009 0.00030 -0.00011 -0.00001 0.00042 -0.00063 0.00021 0.00045 -0.00084 0.00068 -0.00034 0.00032 -0.00015 0.00044 -0.00050 -0.00009 -0.00005 -0.00046 0.00020 0.00001 0.00007 0.00022 -0.00032 -0.00025 0.00021 0.00021 0.00023 -0.00007 0.00040 0.00004 0.00207 0.00173 0.00028 0.00019 -0.00057 -0.00084 -0.00076 -0.00022 -0.00048 -0.00040 0.00094 0.00065 -0.00009 -0.00038 0.00068 0.00055 0.00045 0.00125 0.00113 0.00102 0.00094 0.00081 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="64">-0.00041 0.00019 -0.00018 0.00021 -0.00013 0.00020 0.00002 0.00003 0.00012 -0.00058 0.00001 0.00037 0.00026 0.00006 0.00010 0.00019 -0.00131 -0.00026 0.00118 -0.00112 0.00112 -0.00059 0.00071 -0.00037 0.00086 -0.00061 -0.00028 0.00035 -0.00037 0.00003 -0.00013 0.00025 -0.00014 -0.00072 0.00032 0.00045 0.00001 0.00007 -0.00010 -0.00051 0.00178 0.00282 0.00257 0.00016 0.00020 -0.00463 -0.00480 -0.00522 -0.00426 -0.00442 -0.00484 0.00068 0.00053 -0.00059 -0.00073 0.00077 0.00052 0.00084 0.00109 0.00084 0.00116 0.00119 0.00094 0.00126</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="64">2.84926 2.85822 2.80685 2.25535 2.87572 2.06714 2.07679 2.07803 2.06726 2.93104 2.08760 2.10990 2.78006 2.09122 2.08937 2.02156 2.02075 2.01202 2.06385 2.09831 2.04328 2.00754 2.06164 2.01321 2.04259 2.09846 2.01038 1.88348 1.88654 1.98232 1.91241 1.91421 1.88412 1.96544 1.91564 1.89616 1.90500 1.91134 1.86771 3.13016 3.13203 2.47767 0.00448 -0.00124 -2.47819 2.77862 -1.43767 0.65253 1.59069 -2.62560 -0.53540 -2.58632 0.00106 -0.00421 2.58317 3.10910 -1.04803 0.98869 1.05884 -3.09830 -1.06157 -1.00642 1.11964 -3.12682</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">0.000200 0.000053 0.007516 0.002695</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">-9.775432e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 3 3 3 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 5 7 4 8 9 10 11 6 12 13 7 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.508 1.5124 1.4854 1.1934 1.5218 1.0938 1.099 1.0996 1.0939 1.5513 1.1047 1.1163 1.471 1.1066 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">3 4 1 1 4 4 8 1 1 3 3 10 1 1 1 6 6 12 5 5 5 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">115.8155 115.8556 115.2952 118.182 120.2882 117.007 115.0574 118.0828 115.37 116.983 120.2678 115.2023 107.8953 108.1122 113.5769 109.5805 109.6616 107.9605 112.6528 109.7396 108.6158 109.1482 109.5081 107.0173</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3741</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="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 5 5 5 3 3 3 4 4 4 8 8 9 9 1 1 1 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">8 9 10 11 6 12 13 6 12 13 10 11 10 11 7 14 15 7 14 15 7 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">141.7982 0.1094 -0.0799 -142.0011 159.4684 -82.0977 37.6863 91.3835 -150.1825 -30.3986 -148.2242 0.0301 -0.2078 148.0465 178.0943 -60.0773 56.6001 60.6044 -177.5672 -60.8897 -57.7317 64.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-1.4698"
                                 y3="-0.1885"
                                 z3="-0.4641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="3.2800" y3="0.3413" z3="0.3294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.5507"
                                 y3="0.7103"
                                 z3="-0.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.2724"
                                 y3="-0.5379"
                                 z3="0.6990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1811"
                                 y3="0.3563"
                                 z3="-0.0530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9448"
                                 y3="-0.6060"
                                 z3="-0.4227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2492"
                                 y3="-0.0756"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.4095"
                                 y3="0.7132"
                                 z3="-0.7445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.3030"
                                 y3="1.6653"
                                 z3="0.3588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.8543"
                                 y3="-0.4428"
                                 z3="1.6924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.9442"
                                 y3="-1.3765"
                                 z3="0.5670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.0122"
                                 y3="1.3026"
                                 z3="-0.5866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.1153"
                                 y3="0.6032"
                                 z3="1.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.7805"
                                 y3="-1.5780"
                                 z3="0.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.9534"
                                 y3="-0.7793"
                                 z3="-1.5056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.0669</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.844681 0.000000 1.455625 5.857142 0.000000 1.455695 5.633715 1.500769 0.000000 1.458272 3.482193 2.396129 2.395544 0.000000 2.450778 2.629865 3.750235 3.407818 1.526548 0.000000 3.749287 1.160279 4.864544 4.598927 2.468904 1.469588 0.000000 2.157342 6.785350 1.081962 2.223047 3.320861 4.561115 5.761445 0.000000 2.192706 5.737920 1.082397 2.229521 2.526959 4.039524 4.887075 1.829783 0.000000 2.205221 5.369694 2.231309 1.081987 2.546484 3.512156 4.454759 3.113433 2.534543 0.000000 2.156007 6.461266 2.221825 1.082585 3.319897 4.086257 5.384015 2.510654 3.115611 1.823788 0.000000 2.088776 3.549892 2.654242 3.185704 1.099427 2.141370 2.712011 3.451662 2.504615 3.410806 4.135818 0.000000 2.157366 3.474052 2.675719 2.460919 1.099794 2.158205 2.662627 3.737068 2.519309 2.138880 3.481970 1.752245 0.000000 2.695765 3.163048 4.044016 3.288296 2.162987 1.096746 2.101880 4.842489 4.485248 3.301835 3.764714 3.056426 2.545427 0.000000 2.702899 3.167970 4.063466 3.914629 2.164884 1.096713 2.105897 4.673513 4.478415 4.268913 4.454616 2.472095 3.068456 1.764274 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.4203395 1.1395315 1.1192563</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.93201 -9.93179 -0.93192 -0.85107 -0.74869 -0.64956 -0.57646 -0.55560 -0.48142 -0.47116 -0.44764 -0.42097 -0.38781 -0.36390 -0.34781 -0.31718 -0.30363 -0.29898 -0.29441 -0.28968 -0.20647</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.00367 0.00082 0.05219 0.06359 0.07209 0.09591 0.10751 0.12321 0.13604 0.14354 0.15534 0.17020 0.19018 0.20048 0.21526 0.23924 0.24964 0.25914 0.27272 0.28354 0.30060 0.32637 0.33570 0.34856 0.36313 0.37282 0.39512 0.42380 0.43496 0.44909 0.48058 0.48814 0.53208 0.62165 0.63179 0.66589 0.73449 0.80131 0.81337 0.87716 0.90614 0.92029 0.94515 1.01766 1.05103 1.09774 1.12891 1.14992 1.19342 1.23753 1.30097 1.32267 1.51283 22.43817 22.47519 22.56486 22.59682 22.63770 31.48747 31.51317</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="86">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="86">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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   H  1S|2S|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="86">1.15972 0.83032 0.87547 0.80616 0.87784 1.00273 1.06791 -0.01189 0.19428 0.25337 1.16036 0.82967 0.94809 0.72356 1.03163 0.86114 0.85176 0.16590 0.21055 0.20922 1.17420 0.81431 0.75105 0.57591 0.89095 0.88342 0.91309 0.14721 0.11901 0.16134 1.17421 0.81428 0.75232 0.57734 0.90891 0.91085 0.86528 0.17457 0.15502 0.13143 1.17431 0.81420 0.73923 0.61670 0.80691 0.90299 0.94208 0.01359 0.15068 0.22278 1.17421 0.81419 0.73176 0.62306 0.83127 0.92351 0.95457 0.06670 0.13312 0.18871 1.17462 0.81379 0.78354 0.33010 0.92308 0.80924 0.79950 0.13827 0.19706 0.20370 0.52009 0.22826 0.51932 0.24870 0.51903 0.25024 0.52078 0.22670 0.51743 0.24026 0.51840 0.27808 0.50770 0.23601 0.50598 0.22303</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8854 -0.3137 0.3953</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9181</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.6298 -40.4441 -42.3357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1903 -4.5196 -1.2267</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4933 5.6925 3.8008 -4.1903 -4.5196 -1.2267</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.1703 -1.1414 -0.9877 1.4106 -10.2492 -10.9270 6.2674 -0.3454 -0.0594 1.5801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1354.6079 -123.2004 -99.9491 -23.7451 -7.1418 1.6314 -0.2212 -0.1063 0.5595 -209.8994 -216.5314 -39.5106 -9.2935 -1.0273 -0.7533</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="N"
                                 id="a1"
                                 x3="-1.449811"
                                 y3="-0.026723"
                                 z3="-0.522728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.397913"
                                 y3="0.216445"
                                 z3="0.247377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.647029"
                                 y3="0.718049"
                                 z3="0.012053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.26184"
                                 y3="-0.631381"
                                 z3="0.600824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.123245"
                                 y3="0.521746"
                                 z3="-0.140802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.926768"
                                 y3="-0.607264"
                                 z3="-0.312535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.29393"
                                 y3="-0.161357"
                                 z3="-0.002856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.493248"
                                 y3="0.798292"
                                 z3="-0.676292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.470126"
                                 y3="1.604228"
                                 z3="0.637472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.828842"
                                 y3="-0.62944"
                                 z3="1.611614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.828791"
                                 y3="-1.529394"
                                 z3="0.338685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.113939"
                                 y3="1.355258"
                                 z3="-0.825912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.086028"
                                 y3="0.913565"
                                 z3="0.903824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.666961"
                                 y3="-1.461822"
                                 z3="0.340754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.884851"
                                 y3="-0.972602"
                                 z3="-1.355177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.0669</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.914532 0.000000 1.507981 6.070281 0.000000 1.512406 5.733807 1.521836 0.000000 1.485417 3.555622 2.536017 2.540335 0.000000 2.455470 2.664312 3.825419 3.316930 1.551349 0.000000 3.782061 1.193369 5.018630 4.619566 2.515629 1.471009 0.000000 2.209042 6.977093 1.093776 2.278455 3.423471 4.652360 5.904733 0.000000 2.246577 6.042516 1.098980 2.245590 2.699135 4.163183 5.120892 1.849943 0.000000 2.249966 5.467690 2.245830 1.099631 2.702824 3.360986 4.452288 3.169098 2.519815 0.000000 2.213965 6.467468 2.278317 1.093882 3.428858 3.921560 5.313233 2.624844 3.168202 1.852070 0.000000 2.108816 3.637765 2.954854 3.409785 1.104705 2.185347 2.780270 3.652998 2.980078 3.695261 4.282192 0.000000 2.186115 3.613135 2.718861 2.685670 1.116312 2.195041 2.764367 3.757553 2.496374 2.432947 3.716205 1.796404 0.000000 2.699228 3.206774 3.980252 3.055347 2.188804 1.106596 2.110996 4.842503 4.396591 2.921811 3.496406 3.098852 2.554702 0.000000 2.652980 3.208971 4.147504 3.720757 2.173486 1.105591 2.114803 4.771237 4.676170 4.035312 4.119505 2.508657 3.098922 1.778481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.3814269 1.1023426 1.0680901</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= 86 86 86 86 86 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="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= 1711 NPrTT= 8686 LenC2= 1653 LenP2D= 6280.</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= 86 RedAO= T EigKep= 4.29D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 86 86 86 86 86 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">-304.223877512362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.233810639024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009933126662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.284482080174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050671441149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.158167362903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126314717271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.317088121017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158920758114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325495724989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008407603972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325559286215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063561226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325562632071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003345856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530367122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032264948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530190547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530404221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530425687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530427748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530428015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530428026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.325530428025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-304.325530428</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.033503258262e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.251078722545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.716414960498e+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=7948443.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41800 IEndB=       41800 NGot=   939524096 MDV=   932482886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482886 LenY=   932475049</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=   3741 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">-1.52864152e+00 -1.23413674e-01 1.55528154e-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">7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028789712 -0.007410094 -0.017648871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065133915 0.027260480 0.021252104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026640045 0.013180837 0.001115167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027454054 -0.018212830 0.015827411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018702824 0.012357859 -0.014070783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007902674 -0.002317490 0.002916327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061234102 -0.028752515 -0.021512272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006121040 0.002925886 -0.005586199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713175 0.009007944 0.004517927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005430307 0.000662379 0.008746800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004597595 -0.007365790 0.001392315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139169 0.003800632 -0.004030035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379909 0.001199686 0.009669058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487305 -0.005889024 0.002365225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897729 -0.000447960 -0.004954175</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065133915</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018396472</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">-304.337448324587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337482704946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034380359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337482844910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483042543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483068057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483087884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483088115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483088173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337483088175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-304.337483088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.027800850436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.240067195384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.665439875713e+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=7948443.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41800 IEndB=       41800 NGot=   939524096 MDV=   932482886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482886 LenY=   932475049</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=   3741 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="86">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="86">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="86">-14.018517 -14.015143 -9.951221 -9.950074 -9.948554 -9.939017 -9.938798 -0.896429 -0.838088 -0.742334 -0.648910 -0.569502 -0.549190 -0.477461 -0.462268 -0.443762 -0.418977 -0.388229 -0.356478 -0.346840 -0.314896 -0.301107 -0.300240 -0.289163 -0.283786 -0.203790 -0.015629 -0.010016 0.045197 0.054642 0.060809 0.084361 0.103761 0.122964 0.130499 0.133801 0.149522 0.161731 0.189699 0.201886 0.212271 0.216399 0.241272 0.250215 0.269005 0.283797 0.293367 0.310663 0.334272 0.341737 0.350936 0.360580 0.375162 0.418403 0.423984 0.431446 0.468771 0.488370 0.539491 0.614333 0.627807 0.654390 0.773265 0.789660 0.807913 0.874578 0.881618 0.888774 0.933364 0.985339 1.052854 1.088501 1.120483 1.154678 1.162271 1.210028 1.299399 1.312604 1.468888 22.405981 22.466473 22.556538 22.580237 22.628711 31.473381 31.494227</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="86">22.048691 22.047973 15.949961 15.958928 15.956739 15.957950 15.956982 1.727295 2.211497 1.498871 1.628134 1.364745 1.485084 1.250660 0.976419 1.184625 1.279453 1.186374 1.146578 1.071518 1.513870 1.653047 1.690004 1.423216 1.533371 1.688058 1.800611 1.718072 1.364706 1.579828 1.286009 1.283129 1.222180 1.294496 1.176939 1.513776 1.255408 1.213338 1.437469 0.967002 1.650668 1.257924 1.293598 1.604175 1.331598 1.300224 1.301618 1.602748 1.446297 1.789254 2.329380 1.923136 2.024957 2.562421 1.411032 1.544965 1.474666 1.807627 2.015571 2.039220 1.950026 2.301987 2.226056 2.820416 2.792098 3.203892 2.970286 3.291538 3.082585 3.011215 2.470079 2.596638 2.678024 2.720433 2.571014 2.798374 3.873451 3.186232 3.754914 57.412426 57.413056 57.401600 57.379859 57.382169 80.067377 80.066783</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.027800850436D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT387.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T12:03:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.055913 0.008120 -0.430491 -0.464224 -0.383472 -0.441103 -0.172911 0.251654 0.231972 0.230732 0.252524 0.242306 0.203515 0.256294 0.270995</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="21">-9.93902 -9.93880 -0.89643 -0.83809 -0.74233 -0.64891 -0.56950 -0.54919 -0.47746 -0.46227 -0.44376 -0.41898 -0.38823 -0.35648 -0.34684 -0.31490 -0.30111 -0.30024 -0.28916 -0.28379 -0.20379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.01563 -0.01002 0.04520 0.05464 0.06081 0.08436 0.10376 0.12296 0.13050 0.13380 0.14952 0.16173 0.18970 0.20189 0.21227 0.21640 0.24127 0.25021 0.26900 0.28380 0.29337 0.31066 0.33427 0.34174 0.35094 0.36058 0.37516 0.41840 0.42398 0.43145 0.46877 0.48837 0.53949 0.61433 0.62781 0.65439 0.77327 0.78966 0.80791 0.87458 0.88162 0.88877 0.93336 0.98534 1.05285 1.08850 1.12048 1.15468 1.16227 1.21003 1.29940 1.31260 1.46889 22.40598 22.46647 22.55654 22.58024 22.62871 31.47338 31.49423</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="86">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="86">-14.01852 -14.01514 -9.95122 -9.95007 -9.94855 -9.93902 -9.93880 -0.89643 -0.83809 -0.74233 -0.64891 -0.56950 -0.54919 -0.47746 -0.46227 -0.44376 -0.41898 -0.38823 -0.35648 -0.34684 -0.31490 -0.30111 -0.30024 -0.28916 -0.28379 -0.20379 -0.01563 -0.01002 0.04520 0.05464 0.06081 0.08436 0.10376 0.12296 0.13050 0.13380 0.14952 0.16173 0.18970 0.20189 0.21227 0.21640 0.24127 0.25021 0.26900 0.28380 0.29337 0.31066 0.33427 0.34174 0.35094 0.36058 0.37516 0.41840 0.42398 0.43145 0.46877 0.48837 0.53949 0.61433 0.62781 0.65439 0.77327 0.78966 0.80791 0.87458 0.88162 0.88877 0.93336 0.98534 1.05285 1.08850 1.12048 1.15468 1.16227 1.21003 1.29940 1.31260 1.46889 22.40598 22.46647 22.55654 22.58024 22.62871 31.47338 31.49423</array>
                        <matrix cols="86"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="86">0.59305 -0.00018 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.09878 0.00431 -0.00222 0.04114 0.00669 -0.06601 -0.00232 0.00698 0.01328 0.02627 -0.00922 0.00009 0.00015 -0.01686 0.00769 -0.00617 0.00037 0.00225 0.04865 0.01141 0.00336 -0.00976 -0.06649 0.01677 0.01020 0.01864 -0.02373 0.01327 0.00108 0.00013 0.00255 -0.01226 -0.01254 -0.00198 -0.01178 0.01873 0.00229 0.00336 0.00012 -0.00505 -0.01419 -0.01158 0.01388 0.04046 -0.00213 0.00785 -0.00864 -0.00709 0.00992 -0.00411 -0.00297 0.03995 -0.00264 0.00359 0.00142 0.01057 -0.00688 -0.01003 -0.00180 0.00391 -0.01439 0.00997 -0.02424 0.00384 -0.00215 -0.02703 0.00836 0.00169 0.01001 -0.00449 -0.08293 0.11736 -0.00554 0.00392 -0.00583 0.00165 0.00164 1.09040 -1.38331 0.44324 -0.00014 0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.12634 0.00556 -0.00280 0.05296 0.00864 -0.08549 -0.00310 0.00908 0.01709 0.03389 -0.01195 0.00018 0.00018 -0.02184 0.00994 -0.00794 0.00047 0.00299 0.06342 0.01455 0.00438 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0.01325 0.00438 -0.09922 -0.05057 0.01209</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="86">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="86">1.15983 0.83031 0.87515 0.83004 0.85808 0.96437 1.07460 0.01069 0.19885 0.29442 1.16044 0.82963 0.95352 0.74737 1.03010 0.84216 0.83687 0.17096 0.22398 0.22369 1.17430 0.81434 0.74985 0.59696 0.85785 0.88228 0.90157 0.14609 0.11258 0.17190 1.17431 0.81434 0.74992 0.59816 0.88224 0.89518 0.86378 0.17406 0.12985 0.13775 1.17439 0.81425 0.73964 0.63373 0.78847 0.88548 0.94239 0.02935 0.12391 0.25323 1.17424 0.81423 0.73029 0.63189 0.82467 0.91143 0.95805 0.06641 0.12085 0.19421 1.17467 0.81384 0.78801 0.33722 0.92448 0.79313 0.78121 0.12038 0.20328 0.21155 0.51442 0.23859 0.51214 0.26801 0.51179 0.26911 0.51454 0.23920 0.51345 0.23480 0.51108 0.29561 0.50404 0.24286 0.50151 0.22761</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.096345 -0.018707 -0.407723 -0.419577 -0.384836 -0.426275 -0.147768 0.246985 0.219859 0.219096 0.246258 0.251744 0.193311 0.253099 0.270880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61901022e+00 -1.46006416e-01 2.77969341e-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">-4.1151 -0.3711 0.7065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1918</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.8079 -39.8182 -42.7833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1588 -4.0042 -0.7282</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3381 6.6516 3.6865 -3.1588 -4.0042 -0.7282</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.2480 -1.9569 1.4793 -0.1883 -6.9204 -8.5795 6.2947 -0.3134 0.3480 0.8270</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1436.6054 -134.9508 -95.7881 -10.8383 2.6318 16.1105 3.5034 1.2048 3.6785 -214.9992 -224.3373 -37.4805 -3.5534 -0.5107 2.5660</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">-304.3374831</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.002E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.195E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.686146,4.9453072,2.7408388,-2.3484882,-2.9770259,-0.5414191</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6190102 -0.1460064 0.2779693</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.44981102"
                        y3="-0.02672338"
                        z3="-0.52272814">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000080717 0.000117585 -0.000215471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000184823 0.000035537 0.000090714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000253114 -0.000082847 0.000125553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000073220 0.000121106 0.000099457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000102625 -0.000179484 0.000046429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000179582 -0.000002432 0.000035393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000126220 0.000067473 -0.000108254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053250 -0.000040377 -0.000017264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000106377 0.000063969 -0.000055348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027848 -0.000080108 0.000017633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017958 -0.000013530 -0.000040102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024674 -0.000030248 -0.000013452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004313 0.000055438 0.000059705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014612 -0.000010588 -0.000016205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021771 -0.000021496 -0.000008788</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.39791322"
                        y3="0.21644484"
                        z3="0.24737685"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.64702868"
                        y3="0.71804943"
                        z3="0.01205283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26184034"
                        y3="-0.63138097"
                        z3="0.6008238"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12324494"
                        y3="0.52174617"
                        z3="-0.14080244"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92676765"
                        y3="-0.60726409"
                        z3="-0.31253492"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29392965"
                        y3="-0.16135652"
                        z3="-0.00285648"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.49324843"
                        y3="0.79829192"
                        z3="-0.67629242"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.47012573"
                        y3="1.60422783"
                        z3="0.63747218"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.82884227"
                        y3="-0.62944022"
                        z3="1.61161405"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.82879122"
                        y3="-1.52939439"
                        z3="0.33868502"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.11393861"
                        y3="1.35525832"
                        z3="-0.82591153"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.086028"
                        y3="0.91356479"
                        z3="0.90382426"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.66696078"
                        y3="-1.46182163"
                        z3="0.34075397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.88485071"
                        y3="-0.97260211"
                        z3="-1.35517702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0669</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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(C5H8N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.44981"
                        y3="-0.02672"
                        z3="-0.52273"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.39791"
                        y3="0.21645"
                        z3="0.24738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.64703"
                        y3="0.71805"
                        z3="0.01205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26184"
                        y3="-0.63138"
                        z3="0.60082"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12325"
                        y3="0.52175"
                        z3="-0.1408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92677"
                        y3="-0.60726"
                        z3="-0.31254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29393"
                        y3="-0.16136"
                        z3="-0.00286"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.49325"
                        y3="0.79829"
                        z3="-0.67629"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.47013"
                        y3="1.60423"
                        z3="0.63747"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.82884"
                        y3="-0.62944"
                        z3="1.61161"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.82879"
                        y3="-1.52939"
                        z3="0.33869"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.11394"
                        y3="1.35526"
                        z3="-0.82591"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.08603"
                        y3="0.91357"
                        z3="0.90382"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.66696"
                        y3="-1.46182"
                        z3="0.34075"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.88485"
                        y3="-0.9726"
                        z3="-1.35518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0669</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/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9027.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=000014077-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000014077</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">14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">2 2 0 0 0 0 0 1 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">0.000242 0.000097 0.010949 0.004834</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">-1.585554e-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">266.4056507051</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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="N"
                                 id="a1"
                                 x3="-1.449811"
                                 y3="-0.026723"
                                 z3="-0.522728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.397913"
                                 y3="0.216445"
                                 z3="0.247377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.647029"
                                 y3="0.718049"
                                 z3="0.012053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.26184"
                                 y3="-0.631381"
                                 z3="0.600824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.123245"
                                 y3="0.521746"
                                 z3="-0.140802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.926768"
                                 y3="-0.607264"
                                 z3="-0.312535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.29393"
                                 y3="-0.161357"
                                 z3="-0.002856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.493248"
                                 y3="0.798292"
                                 z3="-0.676292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.470126"
                                 y3="1.604228"
                                 z3="0.637472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.828842"
                                 y3="-0.62944"
                                 z3="1.611614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.828791"
                                 y3="-1.529394"
                                 z3="0.338685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.113939"
                                 y3="1.355258"
                                 z3="-0.825912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.086028"
                                 y3="0.913565"
                                 z3="0.903824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.666961"
                                 y3="-1.461822"
                                 z3="0.340754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.884851"
                                 y3="-0.972602"
                                 z3="-1.355177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.0669</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.914532 0.000000 1.507981 6.070281 0.000000 1.512406 5.733807 1.521835 0.000000 1.485417 3.555622 2.536018 2.540335 0.000000 2.455471 2.664311 3.825420 3.316930 1.551349 0.000000 3.782062 1.193369 5.018631 4.619566 2.515630 1.471009 0.000000 2.209042 6.977092 1.093775 2.278455 3.423470 4.652359 5.904733 0.000000 2.246577 6.042516 1.098980 2.245590 2.699135 4.163184 5.120892 1.849943 0.000000 2.249966 5.467690 2.245830 1.099631 2.702823 3.360986 4.452288 3.169098 2.519816 0.000000 2.213964 6.467467 2.278316 1.093882 3.428857 3.921560 5.313233 2.624844 3.168202 1.852070 0.000000 2.108816 3.637764 2.954854 3.409785 1.104705 2.185347 2.780270 3.652998 2.980079 3.695261 4.282191 0.000000 2.186114 3.613135 2.718862 2.685670 1.116311 2.195041 2.764367 3.757553 2.496374 2.432947 3.716205 1.796404 0.000000 2.699228 3.206774 3.980253 3.055347 2.188804 1.106596 2.110996 4.842503 4.396592 2.921811 3.496406 3.098852 2.554702 0.000000 2.652980 3.208971 4.147505 3.720757 2.173486 1.105591 2.114804 4.771237 4.676171 4.035311 4.119505 2.508657 3.098922 1.778481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8N2</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="N"
                                 id="a1"
                                 x3="1.320293"
                                 y3="-0.020477"
                                 z3="-0.545302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.507118"
                                 y3="-0.256123"
                                 z3="0.345314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.546285"
                                 y3="-0.628358"
                                 z3="0.088283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.129248"
                                 y3="0.792097"
                                 z3="0.440946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.015934"
                                 y3="-0.529563"
                                 z3="-0.049376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.069394"
                                 y3="0.523691"
                                 z3="-0.39492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.418358"
                                 y3="0.101899"
                                 z3="0.012821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.385049"
                                 y3="-0.804398"
                                 z3="-0.591297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.404326"
                                 y3="-1.396598"
                                 z3="0.861207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.710322"
                                 y3="0.954461"
                                 z3="1.444602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.665649"
                                 y3="1.645694"
                                 z3="0.016418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.205708"
                                 y3="-1.475659"
                                 z3="-0.574879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.004619"
                                 y3="-0.734457"
                                 z3="1.047912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8262"
                                 y3="1.485574"
                                 z3="0.095177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.052568"
                                 y3="0.70299"
                                 z3="-1.485745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.0669</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.3814286 1.1023426 1.0680901</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= 1711 NPrTT= 8686 LenC2= 1653 LenP2D= 6280.</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= 86 RedAO= T EigKep= 4.29D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 86 86 86 86 86 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">-304.245633959187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.246046795715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412836528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.292870223205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046823427490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.198199211610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094671011594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.332147228922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133948017311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337427744349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005280515427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337500523626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072779277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337502742646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002219020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467612039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035130607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467437506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467655356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467687870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467692142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467692524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-304.337467692550</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">-304.337467692549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-304.337467693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.027801405936e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.240067251388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.665439923970e+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=7948587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41944 IEndB=       41944 NGot=   939524096 MDV=   932482742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482742 LenY=   932474905</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=   3741 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= 939523856 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=7938896.</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= 3741 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= 3.25D-15 2.08D-09 XBig12= 9.74D+01 5.04D+00.</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= 3.25D-15 2.08D-09 XBig12= 9.75D+01 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 3.25D-15 2.08D-09 XBig12= 5.46D-01 9.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 3.25D-15 2.08D-09 XBig12= 4.60D-04 2.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.25D-15 2.08D-09 XBig12= 2.43D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.25D-15 2.08D-09 XBig12= 9.76D-13 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.25D-15 2.08D-09 XBig12= 1.73D-16 2.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 206 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 62.49 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">85.165 3.480 54.699 -3.291 -0.222 47.598</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">136.156 13.351 90.767 -11.865 -1.524 81.013</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">PT218.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T12:04:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-14.01851 -14.01514 -9.95122 -9.95007 -9.94855 -9.93902 -9.93880 -0.89643 -0.83809 -0.74233 -0.64891 -0.56950 -0.54919 -0.47746 -0.46227 -0.44376 -0.41898 -0.38823 -0.35648 -0.34684 -0.31490 -0.30111 -0.30024 -0.28916 -0.28379 -0.20379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.01563 -0.01002 0.04520 0.05463 0.06081 0.08436 0.10377 0.12297 0.13050 0.13380 0.14952 0.16174 0.18970 0.20189 0.21227 0.21640 0.24127 0.25022 0.26900 0.28381 0.29337 0.31065 0.33427 0.34175 0.35092 0.36058 0.37515 0.41840 0.42398 0.43145 0.46877 0.48837 0.53949 0.61434 0.62781 0.65439 0.77327 0.78966 0.80791 0.87458 0.88162 0.88877 0.93337 0.98534 1.05286 1.08850 1.12049 1.15468 1.16227 1.21002 1.29940 1.31262 1.46889 22.40598 22.46647 22.55654 22.58023 22.62871 31.47338 31.49423</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">N N C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.096357 -0.018700 -0.407738 -0.419587 -0.384702 -0.426288 -0.147783 0.246982 0.219854 0.219082 0.246276 0.251718 0.193277 0.253091 0.270875</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.096357 -0.018700 0.059099 0.045771 0.060293 0.097678 -0.147783</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.61754096e+00 2.35692134e-01 2.18270179e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.51647001e+01 3.47983289e+00 5.46987591e+01 -3.29081106e+00 -2.21932978e-01 4.75978968e+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">-25.1204 -7.9463 -0.0008 -0.0008 -0.0007 4.1389 69.9749 104.3462 126.0017</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">69.9601 104.3228 125.9825 249.1954 341.1517 380.4538 416.5465 506.7449 717.8979 783.1137 807.7161 817.1871 940.4700 977.0830 990.5883 1049.5097 1058.4647 1067.5334 1085.2326 1124.3130 1142.6169 1200.0870 1260.6904 1278.4839 1285.1850 1362.3621 1446.8083 1453.2554 1465.9932 1480.8793 2200.9414 2901.8102 3004.2355 3046.1993 3053.6468 3065.3403 3069.5153 3169.6876 3186.8439</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.8967 2.7694 3.8113 3.7460 2.6272 3.6179 3.2104 5.7899 3.1823 1.3393 1.3792 2.9883 3.0219 1.3485 1.9686 2.9131 1.6434 1.3306 1.3191 1.6942 1.4330 1.2741 2.8198 1.3062 1.2655 1.3340 1.0786 1.0831 1.1437 1.1108 12.4302 1.0695 1.0594 1.0916 1.0523 1.0621 1.1003 1.1139 1.1150</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0112 0.0178 0.0356 0.1371 0.1801 0.3085 0.3282 0.8760 0.9663 0.4839 0.5301 1.1757 1.5748 0.7585 1.1381 1.8905 1.0848 0.8934 0.9153 1.2618 1.1023 1.0811 2.6405 1.2579 1.2316 1.4588 1.3303 1.3478 1.4481 1.4352 35.4769 5.3061 5.6334 5.9680 5.7812 5.8798 6.1080 6.5936 6.6721</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">6.2787 2.4506 8.6305 1.0522 2.2634 1.1723 4.4727 7.9161 12.1630 4.6928 1.5742 5.0560 4.2609 7.2850 23.5330 11.2455 2.4801 4.0058 12.7936 2.7736 0.3375 0.7758 19.5493 16.1739 1.7547 21.9670 8.0154 10.0750 0.6061 9.8554 14.9289 65.6481 5.8623 8.4881 27.1646 30.2917 17.8579 1.6635 36.3907</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.04 0.02 -0.04 0.09 0.10 0.24 -0.01 0.05 0.09 -0.15 -0.01 0.15 0.01 -0.08 -0.23 0.00 -0.08 -0.21 0.04 0.01 0.01 0.10 0.15 0.20 -0.08 -0.03 0.01 -0.31 -0.12 0.10 -0.14 0.06 0.30 0.09 -0.04 -0.35 -0.09 -0.20 -0.25 0.10 -0.05 -0.31 -0.12 -0.15 -0.23 -0.01 0.12 0.07 0.02 -0.07 0.08 -0.03 -0.08 -0.08 0.15 -0.07 0.09 -0.01 0.15 0.09 -0.08 -0.01 -0.19 -0.04 -0.03 -0.06 -0.10 -0.10 -0.16 -0.05 -0.14 -0.15 0.23 -0.13 0.14 0.21 -0.08 0.14 0.07 0.03 0.26 -0.07 0.35 0.12 -0.15 0.14 -0.44 -0.10 -0.29 -0.23 -0.01 0.03 0.07 -0.16 0.24 -0.06 0.14 0.11 -0.17 0.00 0.01 0.07 0.06 -0.13 0.10 0.01 -0.21 0.01 -0.05 -0.06 0.00 0.07 0.32 -0.31 0.36 -0.01 -0.25 0.09 -0.19 0.15 -0.17 0.14 0.13 0.16 -0.17 0.13 0.07 -0.08 0.11 0.02 -0.16 -0.10 0.03 -0.32 -0.01 -0.13 -0.12 0.08 0.20 -0.10 0.00 0.03 0.06 -0.12 -0.18 -0.03 0.02 -0.10 -0.05 0.14 0.09 0.08 -0.05 0.08 0.17 -0.08 -0.04 0.27 -0.27 0.32 -0.02 -0.15 -0.11 -0.21 0.08 -0.38 0.11 0.05 -0.20 -0.08 0.23 -0.15 0.08 0.16 0.19 0.09 -0.12 0.22 -0.04 -0.07 0.00 -0.06 0.19 -0.02 -0.01 0.10 0.11 0.02 0.01 0.13 0.04 -0.04 -0.09 -0.06 -0.09 -0.06 0.05 -0.03 -0.09 0.01 -0.14 -0.02 -0.04 -0.15 0.32 0.13 0.15 0.39 0.10 0.07 -0.02 0.04 -0.24 -0.05 0.07 -0.35 -0.30 -0.31 -0.14 -0.09 -0.06 0.20 0.05 0.28 0.01 -0.04 0.05 -0.06 0.07 0.11 0.15 -0.11 -0.01 -0.02 -0.04 0.00 0.00 0.04 0.01 0.09 0.06 -0.02 0.08 0.02 -0.19 -0.33 -0.07 -0.03 0.04 -0.22 -0.04 -0.07 -0.11 0.02 -0.03 0.03 -0.03 0.04 0.03 -0.03 0.17 0.14 0.09 0.10 -0.20 -0.15 0.48 0.44 0.34 0.14 0.13 -0.14 -0.12 -0.09 -0.02 0.06 0.23 0.01 0.04 -0.07 -0.09 0.02 0.02 0.13 0.02 -0.09 0.11 0.00 -0.12 -0.02 -0.06 0.29 0.24 0.07 0.34 -0.08 -0.03 -0.32 -0.24 -0.06 -0.11 0.03 0.23 -0.15 0.05 0.24 0.10 0.34 0.06 -0.24 0.12 0.06 -0.07 0.16 0.01 -0.04 -0.10 0.14 0.03 0.16 -0.08 0.01 -0.03 -0.03 -0.09 -0.01 -0.03 -0.09 0.18 -0.06 -0.01 0.14 -0.07 0.28 -0.42 0.16 -0.10 0.00 -0.18 0.23 0.04 0.08 0.04 -0.10 0.04 -0.23 0.06 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.449811"
                        y3="-0.026723"
                        z3="-0.522728">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000117387 0.000129613 -0.000214193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000189063 0.000034904 0.000090874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000241534 -0.000047515 0.000140697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000153754 0.000117463 0.000095065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000122022 -0.000212162 -0.000002333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000164597 -0.000025609 0.000060607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000124629 0.000069041 -0.000110971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000054685 -0.000037089 -0.000023649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000071583 0.000049877 -0.000032849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000108543 -0.000088016 0.000010382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000044522 -0.000008087 -0.000027423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017940 -0.000036926 -0.000009618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006103 0.000065487 0.000053530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000030737 0.000009919 -0.000023048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000034353 -0.000020900 -0.000007072</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.397913"
                        y3="0.216445"
                        z3="0.247377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.647029"
                        y3="0.718049"
                        z3="0.012053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26184"
                        y3="-0.631381"
                        z3="0.600824"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.123245"
                        y3="0.521746"
                        z3="-0.140802"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.926768"
                        y3="-0.607264"
                        z3="-0.312535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29393"
                        y3="-0.161357"
                        z3="-0.002856"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.493248"
                        y3="0.798292"
                        z3="-0.676292"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.470126"
                        y3="1.604228"
                        z3="0.637472"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.828842"
                        y3="-0.62944"
                        z3="1.611614"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.828791"
                        y3="-1.529394"
                        z3="0.338685"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.113939"
                        y3="1.355258"
                        z3="-0.825912"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.086028"
                        y3="0.913565"
                        z3="0.903824"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.666961"
                        y3="-1.461822"
                        z3="0.340754"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.884851"
                        y3="-0.972602"
                        z3="-1.355177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.0669</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N2/c6-2-1-3-7-4-5-7/h1,3-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:2.2,6.1/rA:15NN1CCCCC2HHHHHHHH/rB:;s1;s1s3;s1;s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
