<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6459"
                        y3="1.4132"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9450"
                        y3="-0.4331"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5524"
                        y3="-0.7202"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7279"
                        y3="-0.4577"
                        z3="-0.0001"/>
                  <atom elementType="N" id="a5" x3="1.9588" y3="0.3102" z3="0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4992"
                        y3="0.1911"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9342"
                        y3="-0.3036"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.3418"
                        y3="-1.7124"
                        z3="0.0435"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.0596"
                        y3="0.5962"
                        z3="-0.6075"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2318"
                        y3="-0.0935"
                        z3="1.0307"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.5430"
                        y3="-1.1162"
                        z3="-0.4026"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8220"
                        y3="-1.4672"
                        z3="-0.0008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <formula concise="C 2 H 5 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">98.0403</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/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/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-13084.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=000114836.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 14 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 2 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 3 3 3 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">6 5 6 7 8 5 6 12 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.2309 1.2349 1.3927 1.4432 1.0152 1.4508 1.3881 1.0139 1.093 1.093 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">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="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">6 6 7 5 5 6 2 1 1 3 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">7 8 8 6 12 12 4 3 4 4 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">122.3538 118.8561 118.7315 120.1753 116.6327 123.192 111.0365 124.0236 124.7116 111.2648 110.3261 108.4437 108.5904 109.5552 110.087 109.8106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">7 7 8 8 6 6 6 8 8 8 6 12 5 5 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">6 6 6 6 7 7 7 7 7 7 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="16">1 4 1 4 9 10 11 9 10 11 2 2 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="16">0.0025 179.9825 -177.1777 2.8023 36.3719 -83.6154 157.1029 -146.4445 93.5682 -25.7135 -179.9968 -0.0373 -0.0074 -179.9872 -179.9642 0.056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">53</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 7183 LenC2= 1325 LenP2D= 5067.</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= 80 RedAO= T EigKep= 6.81D-03 NBF= 80</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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 19 out of a maximum of 53</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="30">0.00052 0.00095 0.01010 0.01475 0.01775 0.03636 0.04910 0.07525 0.07982 0.14136 0.15382 0.16002 0.16211 0.16962 0.19602 0.22107 0.22901 0.25308 0.27952 0.34422 0.34579 0.35094 0.38853 0.43795 0.45305 0.45568 0.47261 0.51966 0.83033 0.86769</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.52490686D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162571 0.00000263 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000266 0.00000185 0.00000185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="43">2.36834 2.41174 2.62342 2.77556 1.92941 2.64814 2.72615 1.95728 2.08097 2.08827 2.08853 2.11238 2.10347 2.06731 2.09789 2.04154 2.14376 1.94966 2.18268 2.15047 1.95004 1.87905 1.93933 1.94053 1.89976 1.89915 1.90508 0.00150 -3.14122 3.13424 -0.00849 -0.01507 -2.09384 2.06365 3.13520 1.05643 -1.06927 3.14104 0.00029 -0.00258 3.14012 3.13812 -0.00237</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="43">0.00008 -0.00001 -0.00008 0.00000 -0.00002 0.00003 0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="43">0.00019 0.00013 -0.00020 -0.00005 -0.00001 0.00015 0.00046 0.00005 0.00007 0.00006 -0.00002 -0.00012 -0.00023 0.00036 -0.00029 0.00029 0.00000 0.00007 0.00019 -0.00017 -0.00002 0.00026 0.00009 -0.00005 -0.00028 -0.00001 -0.00002 -0.00116 -0.00066 0.00346 0.00396 0.00309 0.00322 0.00322 -0.00142 -0.00129 -0.00130 0.00024 -0.00035 0.00104 0.00055 0.00168 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="43">-0.00008 -0.00011 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00021 -0.00019 0.00001 -0.00013 0.00012 0.00000 -0.00015 -0.00006 0.00021 -0.00020 0.00005 -0.00009 0.00010 0.00007 0.00007 -0.00030 -0.00023 0.00062 0.00068 0.00129 0.00126 0.00120 0.00039 0.00036 0.00030 -0.00001 0.00018 -0.00067 -0.00074 -0.00087 -0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="43">0.00011 0.00002 -0.00021 -0.00010 -0.00004 0.00011 0.00044 0.00002 0.00002 0.00006 -0.00004 -0.00013 -0.00002 0.00017 -0.00028 0.00016 0.00012 0.00007 0.00004 -0.00023 0.00019 0.00007 0.00014 -0.00014 -0.00018 0.00006 0.00005 -0.00146 -0.00089 0.00407 0.00464 0.00438 0.00448 0.00442 -0.00103 -0.00094 -0.00100 0.00024 -0.00017 0.00037 -0.00018 0.00080 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="43">2.36845 2.41176 2.62322 2.77546 1.92937 2.64825 2.72660 1.95730 2.08100 2.08833 2.08849 2.11225 2.10345 2.06748 2.09761 2.04171 2.14387 1.94973 2.18272 2.15024 1.95023 1.87911 1.93947 1.94039 1.89958 1.89921 1.90513 0.00005 3.14107 3.13831 -0.00385 -0.01069 -2.08936 2.06807 3.13417 1.05550 -1.07027 3.14128 0.00012 -0.00221 3.13994 3.13892 -0.00212</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">0.000101 0.000030 0.004393 0.001626</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">-8.988215e-08</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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 3 3 3 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">6 5 6 7 8 5 6 12 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.2533 1.2762 1.3883 1.4688 1.021 1.4013 1.4426 1.0357 1.1012 1.1051 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">6 6 7 5 5 6 2 1 1 3 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">7 8 8 6 12 12 4 3 4 4 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">121.0302 120.5197 118.4481 120.2001 116.9717 122.8282 111.7075 125.0586 123.2126 111.7288 107.6614 111.1156 111.184 108.8482 108.8134 109.153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">7 7 8 8 6 6 6 8 8 8 6 12 5 5 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">6 6 6 6 7 7 7 7 7 7 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="15">1 4 1 4 9 10 11 9 10 11 2 2 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="15">0.0861 180.0211 179.5787 -0.4863 -0.8634 -119.968 118.2384 179.6337 60.5292 -61.2645 179.9685 0.0166 -0.148 179.9155 179.8009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6459"
                                 y3="1.4132"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9450"
                                 y3="-0.4331"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.5524"
                                 y3="-0.7202"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.7279"
                                 y3="-0.4577"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.9588" y3="0.3102" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4992"
                                 y3="0.1911"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9342"
                                 y3="-0.3036"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.3418"
                                 y3="-1.7124"
                                 z3="0.0435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.0596"
                                 y3="0.5962"
                                 z3="-0.6075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.2318"
                                 y3="-0.0935"
                                 z3="1.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.5430"
                                 y3="-1.1162"
                                 z3="-0.4026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8220"
                                 y3="-1.4672"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">98.0403</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.037745 0.000000 2.318003 4.506554 0.000000 2.321119 2.217236 2.295359 0.000000 2.828616 1.234943 3.659269 1.450788 0.000000 1.230873 3.500306 1.392730 1.388062 2.460884 0.000000 2.860720 5.880626 1.443235 3.665341 4.931349 2.484744 0.000000 3.202428 4.473829 1.015241 2.420709 3.871273 2.082114 2.126577 0.000000 2.619636 6.122406 2.091290 3.978039 5.063133 2.662436 1.093007 2.950300 0.000000 3.165338 6.271389 2.067773 4.107848 5.307300 2.934426 1.092995 2.677219 1.785788 0.000000 3.866929 6.536279 2.069133 4.340071 5.697946 3.337016 1.092339 2.323734 1.791082 1.788046 0.000000 3.232868 2.361460 2.489133 1.013876 2.109850 2.120266 3.932303 2.178099 4.437626 4.402765 4.397484 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.9694917 1.3184309 1.1579379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="22">-10.04755 -9.94034 -1.10589 -0.99546 -0.89216 -0.85998 -0.69188 -0.62290 -0.57911 -0.54733 -0.47767 -0.44764 -0.43731 -0.41919 -0.38630 -0.37345 -0.36637 -0.36090 -0.26782 -0.24094 -0.23259 -0.21240</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="53">-0.13018 -0.00081 0.01253 0.06064 0.07734 0.10576 0.10873 0.14902 0.17063 0.17839 0.19594 0.21493 0.25158 0.28303 0.29590 0.31134 0.33144 0.36949 0.40141 0.44466 0.45174 0.47323 0.49067 0.53219 0.53724 0.55796 0.58780 0.59857 0.64354 0.66411 0.76830 0.78338 0.80134 0.81330 0.84596 0.89246 0.94393 0.99433 1.03680 1.06388 1.08854 1.18604 1.29850 1.34712 1.56608 1.64211 22.33219 22.52445 31.26325 31.41333 31.44660 41.43596 41.52802</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="80">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-18.82248 -18.74844 -14.15002 -14.07441 -14.04565 -10.04755 -9.94034 -1.10589 -0.99546 -0.89216 -0.85998 -0.69188 -0.62290 -0.57911 -0.54733 -0.47767 -0.44764 -0.43731 -0.41919 -0.38630 -0.37345 -0.36637 -0.36090 -0.26782 -0.24094 -0.23259 -0.21240 -0.13018 -0.00081 0.01253 0.06064 0.07734 0.10576 0.10873 0.14902 0.17063 0.17839 0.19594 0.21493 0.25158 0.28303 0.29590 0.31134 0.33144 0.36949 0.40141 0.44466 0.45174 0.47323 0.49067 0.53219 0.53724 0.55796 0.58780 0.59857 0.64354 0.66411 0.76830 0.78338 0.80134 0.81330 0.84596 0.89246 0.94393 0.99433 1.03680 1.06388 1.08854 1.18604 1.29850 1.34712 1.56608 1.64211 22.33219 22.52445 31.26325 31.41333 31.44660 41.43596 41.52802</array>
                     <matrix cols="80"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="80">0.00000 0.58055 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00457 -0.09764 0.07142 0.01058 -0.01531 -0.00133 0.03584 0.01499 -0.01177 0.00030 -0.00684 -0.00024 -0.04449 -0.00867 -0.01338 -0.04749 -0.00010 -0.00057 0.00049 -0.00271 0.00015 -0.00127 0.00848 -0.01406 -0.00404 -0.00984 0.01800 -0.00756 0.02553 0.00784 0.03499 -0.00130 -0.00732 0.03212 -0.00474 0.01099 -0.00985 0.00038 0.02383 -0.00154 0.01191 0.00652 0.02358 -0.01934 -0.00341 -0.00474 0.01555 -0.01116 -0.00610 0.00096 0.00181 0.00784 -0.00221 0.00618 0.01032 0.00825 -0.01525 0.00974 0.00253 0.00496 0.00057 -0.00007 0.02400 0.01004 -0.01378 0.14771 -0.00704 0.00051 -0.00154 -0.00413 -0.00139 0.06738 -1.72931 0.00000 0.45930 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00607 -0.12976 0.09530 0.01412 -0.02057 -0.00180 0.04820 0.02019 -0.01577 0.00041 -0.00916 -0.00031 -0.05941 -0.01160 -0.01790 -0.06359 -0.00013 -0.00078 0.00067 -0.00364 0.00022 -0.00179 0.01207 -0.01907 -0.00514 -0.01284 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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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>
                     </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="80">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">1.13248 0.85922 0.97596 0.83284 1.30100 1.04197 1.05607 0.44337 0.20780 0.37830 1.13268 0.85893 0.99108 0.91181 1.09921 1.25301 0.96794 0.27212 0.36756 0.34806 1.15911 0.83128 0.82357 0.67895 0.95669 0.96615 1.20538 0.11756 0.14886 0.50837 1.15934 0.83084 0.85210 0.71383 0.95362 0.96635 1.15110 0.11129 0.17815 0.47748 1.16067 0.82937 0.98418 0.86075 0.81190 1.08496 0.74248 0.01654 0.15444 0.20394 1.17442 0.81457 0.79844 0.07397 0.85426 0.88023 0.79671 0.07885 0.04506 0.14546 1.17421 0.81447 0.73757 0.67651 0.77639 0.96366 0.97107 0.07444 0.19105 0.21541 0.50084 0.20416 0.50936 0.22186 0.51539 0.23905 0.51588 0.26618 0.49437 0.20553</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6581 -5.0351 0.0400</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.6130 -40.8051 -40.2293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0940 0.1109 -0.2017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3972 0.4107 0.9865 3.0940 0.1109 -0.2017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.6796 -12.8792 0.6257 3.3814 -0.0382 -0.8618 7.4843 3.2239 -0.5159 0.1736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-999.8540 -155.2398 -41.6364 18.4128 4.0674 4.6824 0.0735 -2.0723 -0.0977 -183.3277 -160.2920 -34.9102 0.6271 2.3262 -3.9014</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.666796"
                                 y3="1.393816"
                                 z3="-0.338578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.992621"
                                 y3="-0.420778"
                                 z3="-0.029087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.549155"
                                 y3="-0.733683"
                                 z3="0.099533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.776196"
                                 y3="-0.457703"
                                 z3="0.010909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.94501"
                                 y3="0.296474"
                                 z3="-0.158889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.516633"
                                 y3="0.173224"
                                 z3="-0.097123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.953395"
                                 y3="-0.30818"
                                 z3="0.03382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.347113"
                                 y3="-1.716928"
                                 z3="0.286217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.965382"
                                 y3="0.774433"
                                 z3="-0.167309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.472477"
                                 y3="-0.499336"
                                 z3="0.990474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.490514"
                                 y3="-0.827917"
                                 z3="-0.780336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.893438"
                                 y3="-1.466621"
                                 z3="0.21367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">98.0403</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.096323 0.000000 2.344515 4.554359 0.000000 2.373286 2.217094 2.343347 0.000000 2.838658 1.276239 3.652013 1.401336 0.000000 1.253273 3.559822 1.388256 1.442618 2.465501 0.000000 2.874718 5.947414 1.468761 3.732657 4.939343 2.487308 0.000000 3.244985 4.540122 1.021001 2.483924 3.884582 2.099838 2.151375 0.000000 2.386727 6.078276 2.085982 3.943263 4.933606 2.522449 1.101204 3.005223 0.000000 3.636241 6.545469 2.132571 4.360333 5.594954 3.220592 1.105067 2.548663 1.794462 0.000000 3.620032 6.539203 2.133524 4.355220 5.585282 3.211391 1.105203 2.553830 1.794183 1.801127 0.000000 3.304755 2.357815 2.552741 1.035748 2.086411 2.184945 4.021498 2.255656 4.478612 4.538753 4.540377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7992774 1.2929409 1.1355808</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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 7183 LenC2= 1322 LenP2D= 5044.</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= 80 RedAO= T EigKep= 7.07D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">-393.153013591286</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.111113026053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041900565233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-392.999164983296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111948042757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-391.157636349861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.841528633435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-391.157664465934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028116073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-391.333804057616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176139591682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-391.833645756906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499841699290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-378.057011642981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.776634113924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-390.388374571668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.331362928686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.256576069642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.868201497974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-392.839656330252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.416919739389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.282335779943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442679449691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.347160424687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064824644743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.369986410646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022825985959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.376819841385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006833430739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377348923923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000529082538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377377546241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028622318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379081586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001535345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379131470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379145713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379146418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379147396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.377379147397</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">-393.377379147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.921591584907e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.510999705198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.311794848060e+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=6192028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38894 IEndB=       38894 NGot=  2818572288 MDV=  2813282975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2813282975 LenY=  2813276134</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=   3240 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">-1.43922023e+00 -1.98095148e+00 1.57511393e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 7 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004486191 0.037275775 -0.000836561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033582776 -0.020622031 -0.000052352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016731297 -0.005518123 -0.005181817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034164340 0.009198577 0.000186733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037963481 0.013101461 0.000176248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025109495 -0.019770924 0.000705727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001913439 0.000244244 0.003875777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974439 -0.005062304 0.000115081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172474 0.004864517 -0.002165963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009813460 0.004619113 0.006029535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006293177 -0.002815255 -0.002580343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003247743 -0.015515051 -0.000272065</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037963481</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014645661</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-393.383538393936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384111736506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573342571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384133683102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021946596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384161697242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028014139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384169640501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007943259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384169725754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168138595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001587160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168151384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168172232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168189494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168201232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168201850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168201857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168201869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-393.384168202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.917923524443e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.504542994858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.281812760193e+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=6192028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38894 IEndB=       38894 NGot=  2818572288 MDV=  2813282975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2813282975 LenY=  2813276134</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=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="80">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="80">O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="80">-18.809172 -18.758216 -14.141662 -14.086252 -14.058730 -10.059079 -9.948170 -1.074930 -0.988294 -0.889476 -0.864407 -0.694429 -0.627429 -0.578080 -0.550736 -0.470141 -0.442798 -0.438077 -0.414281 -0.388620 -0.368437 -0.365161 -0.347023 -0.270000 -0.245358 -0.241741 -0.207896 -0.127818 -0.015201 0.007670 0.062100 0.069935 0.099588 0.112193 0.126154 0.156710 0.157659 0.185749 0.213872 0.238746 0.267535 0.288104 0.307711 0.317812 0.349902 0.402722 0.450230 0.453040 0.471057 0.472541 0.511121 0.513441 0.552298 0.588890 0.596244 0.653632 0.669122 0.763695 0.773250 0.790546 0.816336 0.854438 0.887965 0.936519 0.988830 1.023839 1.042091 1.081885 1.192543 1.295853 1.324411 1.558652 1.634528 22.312760 22.518591 31.263726 31.407280 31.430861 41.437978 41.516404</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="80">29.117180 29.117531 22.049596 22.043270 22.046860 15.960825 15.958337 2.479667 2.431033 2.350509 2.137731 1.858360 2.014928 1.706044 1.488221 2.254205 1.377131 1.800107 1.342685 1.953435 1.578700 1.618375 2.141826 2.167506 2.365634 1.940812 2.595669 2.514020 2.399955 1.406924 1.748769 2.032309 1.697780 2.227566 1.135295 1.938011 0.974220 1.957137 1.341644 2.073484 2.006690 1.860230 1.263259 1.965358 2.956488 2.283757 1.969161 1.748526 3.088297 2.112031 2.776486 2.976906 2.064799 2.289405 2.032178 2.481752 2.507366 2.653999 2.791198 2.860493 2.559749 2.771599 2.817707 2.935122 2.736267 2.636047 2.533347 2.589201 3.258711 3.580722 3.878740 4.931303 5.079208 57.397902 57.392905 80.090849 80.060391 80.076441 105.849495 105.847529</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.917923524443D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT496.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:11:03.000+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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.229018 -0.202396 -0.395910 -0.394105 0.150774 0.338040 -0.594777 0.294999 0.268780 0.245561 0.217946 0.300106</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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0.00057 -0.02139 -0.00022 -0.01199 0.00032 0.02258 0.17744 0.00016 0.13039 -0.00599 -0.12679 0.00013 0.00016 1.10536 1.41903 0.51577 -0.10625 -0.02804 0.07649 -0.46054 -0.03532 -0.64808 0.00301 0.49850 0.50432 -0.61532 -0.01111 -0.79923 0.01398 -0.29374 -0.00056 0.05878 0.21192 0.04916 0.01198 -0.23707 0.00005 -0.44986 0.52008 -0.10531 -0.00238 0.06518 2.97941 0.06939 -0.62212 -0.77387 1.06877 0.25107 0.08482 0.23131 0.00645 0.12511 -0.05025 0.69300 -0.53553 -0.12707 -0.19964 0.00781 -0.02325 -0.01019 0.01739 0.00999 -0.01592 -0.01086</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   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">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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>
                        </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="80">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">1.13254 0.85916 0.97923 0.84432 1.29421 1.02651 1.05629 0.44736 0.22030 0.37750 1.13275 0.85890 0.99248 0.92664 1.06338 1.24286 0.98599 0.28039 0.39390 0.36499 1.15913 0.83129 0.82278 0.69307 0.95156 0.97465 1.18949 0.11935 0.16192 0.49000 1.15938 0.83084 0.85368 0.71497 0.94502 0.96752 1.13864 0.10713 0.20207 0.45688 1.16061 0.82946 0.97680 0.86034 0.81303 1.08082 0.75619 0.00332 0.16644 0.21031 1.17450 0.81458 0.79881 0.09931 0.83486 0.86625 0.79078 0.07918 0.04404 0.14583 1.17424 0.81448 0.73313 0.69912 0.76715 0.96970 0.95410 0.07244 0.21379 0.19975 0.49611 0.20273 0.50279 0.21538 0.51054 0.25483 0.51050 0.25455 0.48358 0.21657</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.237433 -0.242278 -0.393227 -0.376126 0.142672 0.351853 -0.597888 0.301159 0.281828 0.234635 0.234950 0.299854</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">-1.74184091e+00 -1.94455084e+00 4.11009107e-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">-4.4273 -4.9426 1.0447</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7172</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.7457 -40.6110 -40.5945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7424 -0.1734 0.3594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0953 1.0394 1.0559 2.7424 -0.1734 0.3594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.4518 -10.2223 6.8353 3.4316 0.8736 3.7094 6.5702 1.7553 5.8517 0.4581</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1029.2333 -152.8021 -47.9534 15.7484 7.6043 1.4120 10.6246 5.3182 11.7844 -188.7580 -163.4223 -35.4355 5.0252 1.5377 -0.2837</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">-393.3841682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.658E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.617E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5577827,0.7727589,0.7850238,2.0389114,-0.1289344,0.2672328</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H5N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7418409 -1.9445508 0.4110091</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.66679578"
                        y3="1.39381553"
                        z3="-0.33857771">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001917 0.000083564 -0.000004235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001630 0.000009483 -0.000008220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041444 0.000004481 -0.000137848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000054497 -0.000049618 -0.000008839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025836 -0.000001862 -0.000011429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000146382 -0.000104473 0.000069670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001056 0.000010947 0.000013708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004541 0.000028054 0.000059325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002985 0.000006540 0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006152 0.000005512 0.000006210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006549 0.000006897 0.000005429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014826 0.000000474 0.000013166</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99262103"
                        y3="-0.42077764"
                        z3="-0.02908656"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.54915511"
                        y3="-0.73368311"
                        z3="0.09953306"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.77619564"
                        y3="-0.45770333"
                        z3="0.01090855"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.94501032"
                        y3="0.29647402"
                        z3="-0.15888889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51663346"
                        y3="0.17322385"
                        z3="-0.09712302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95339452"
                        y3="-0.30818048"
                        z3="0.03382002"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.34711254"
                        y3="-1.71692816"
                        z3="0.28621728"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.96538213"
                        y3="0.77443333"
                        z3="-0.16730929"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.47247697"
                        y3="-0.49933557"
                        z3="0.99047351"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.49051426"
                        y3="-0.82791721"
                        z3="-0.78033646"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.89343779"
                        y3="-1.46662122"
                        z3="0.21366952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">98.0403</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H5N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6668"
                        y3="1.39382"
                        z3="-0.33858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99262"
                        y3="-0.42078"
                        z3="-0.02909"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.54916"
                        y3="-0.73368"
                        z3="0.09953"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7762"
                        y3="-0.4577"
                        z3="0.01091"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.94501"
                        y3="0.29647"
                        z3="-0.15889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51663"
                        y3="0.17322"
                        z3="-0.09712"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9534"
                        y3="-0.30818"
                        z3="0.03382"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.34711"
                        y3="-1.71693"
                        z3="0.28622"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.96538"
                        y3="0.77443"
                        z3="-0.16731"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.47248"
                        y3="-0.49934"
                        z3="0.99047"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.49051"
                        y3="-0.82792"
                        z3="-0.78034"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.89344"
                        y3="-1.46662"
                        z3="0.21367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <formula concise="C 2 H 5 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">98.0403</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/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/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-12329.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=000114836-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 14 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 2 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.000150 0.000050 0.019330 0.006808</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">-6.659590e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">291.1851818624</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">27</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.666796"
                                 y3="1.393816"
                                 z3="-0.338578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.992621"
                                 y3="-0.420778"
                                 z3="-0.029087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.549155"
                                 y3="-0.733683"
                                 z3="0.099533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.776196"
                                 y3="-0.457703"
                                 z3="0.010909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.94501"
                                 y3="0.296474"
                                 z3="-0.158889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.516633"
                                 y3="0.173224"
                                 z3="-0.097123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.953395"
                                 y3="-0.30818"
                                 z3="0.03382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.347113"
                                 y3="-1.716928"
                                 z3="0.286217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.965382"
                                 y3="0.774433"
                                 z3="-0.167309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.472477"
                                 y3="-0.499336"
                                 z3="0.990474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.490514"
                                 y3="-0.827917"
                                 z3="-0.780336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.893438"
                                 y3="-1.466621"
                                 z3="0.21367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">98.0403</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.096324 0.000000 2.344515 4.554359 0.000000 2.373287 2.217093 2.343347 0.000000 2.838658 1.276240 3.652012 1.401335 0.000000 1.253273 3.559822 1.388256 1.442618 2.465500 0.000000 2.874718 5.947415 1.468762 3.732657 4.939344 2.487309 0.000000 3.244985 4.540123 1.021001 2.483925 3.884582 2.099838 2.151376 0.000000 2.386727 6.078276 2.085981 3.943263 4.933606 2.522449 1.101203 3.005222 0.000000 3.636241 6.545469 2.132572 4.360333 5.594954 3.220593 1.105067 2.548662 1.794462 0.000000 3.620032 6.539203 2.133524 4.355220 5.585282 3.211391 1.105203 2.553829 1.794183 1.801127 0.000000 3.304755 2.357814 2.552741 1.035748 2.086410 2.184945 4.021499 2.255656 4.478611 4.538753 4.540377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H5N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.580635"
                                 y3="1.478717"
                                 z3="-0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.073024"
                                 y3="-0.373483"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.470292"
                                 y3="-0.690445"
                                 z3="-0.00065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.856234"
                                 y3="-0.410171"
                                 z3="-0.000763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.027755"
                                 y3="0.358773"
                                 z3="0.001418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.434585"
                                 y3="0.233982"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.873224"
                                 y3="-0.255655"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.271457"
                                 y3="-1.691875"
                                 z3="0.006068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.881766"
                                 y3="0.845417"
                                 z3="-0.014398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.406255"
                                 y3="-0.628775"
                                 z3="-0.892898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.398695"
                                 y3="-0.604059"
                                 z3="0.908043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.970031"
                                 y3="-1.439644"
                                 z3="-0.003578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">98.0403</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7992748 1.2929409 1.1355807</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= 1378 NPrTT= 7183 LenC2= 1322 LenP2D= 5044.</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= 80 RedAO= T EigKep= 7.07D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 78 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">-393.151276385240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.152316325183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001039939943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.230655924491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078339599309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-392.622178134210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.608477790282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.333962375568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711784241358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.327089687490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006872688077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.365428716345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038339028855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.383014400403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017585684058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384111768977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001097368574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384165911371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054142395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384168776498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002865127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171710968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002934470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171714500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171720635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171764878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171768530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171769071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171769100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171769109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-393.384171769110</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">-393.384171769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.917923458531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.504542990065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.281812905808e+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=6192000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38866 IEndB=       38866 NGot=   402653184 MDV=   397363899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   397363899 LenY=   397357058</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=   3240 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 402652980 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=6162292.</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= 3240 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 3.67D-15 2.56D-09 XBig12= 2.27D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 2.21D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 5.69D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 6.05D-04 3.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 1.50D-07 5.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 8.64D-12 4.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 1.58D-15 8.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 175 with 39 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 55.55 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">88.573 -2.689 50.811 0.018 0.013 27.261</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">175.454 -5.548 110.837 0.013 0.032 39.633</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">PT135.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:12:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-18.80917 -18.75821 -14.14166 -14.08626 -14.05874 -10.05908 -9.94817 -1.07493 -0.98829 -0.88948 -0.86441 -0.69443 -0.62743 -0.57808 -0.55074 -0.47014 -0.44280 -0.43808 -0.41428 -0.38862 -0.36843 -0.36516 -0.34702 -0.27000 -0.24535 -0.24174 -0.20790</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="53">-0.12782 -0.01520 0.00767 0.06210 0.06993 0.09959 0.11219 0.12615 0.15670 0.15769 0.18577 0.21389 0.23876 0.26754 0.28809 0.30772 0.31783 0.34991 0.40271 0.45022 0.45303 0.47106 0.47256 0.51111 0.51346 0.55229 0.58889 0.59624 0.65363 0.66912 0.76370 0.77324 0.79055 0.81632 0.85444 0.88796 0.93651 0.98883 1.02384 1.04209 1.08189 1.19255 1.29585 1.32446 1.55865 1.63453 22.31276 22.51860 31.26373 31.40728 31.43086 41.43798 41.51641</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.237490 -0.242281 -0.393305 -0.376144 0.142687 0.351964 -0.597836 0.301175 0.281791 0.234634 0.234947 0.299858</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">O O N N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.237490 -0.242281 -0.092130 -0.076286 0.142687 0.351964 0.153536</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">1.74855824e+00 -1.98156665e+00 2.65401049e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.85728834e+01 -2.68905686e+00 5.08105781e+01 1.79046283e-02 1.29165830e-02 2.72605718e+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">-1.9682 0.0005 0.0006 0.0008 2.7014 11.4694 61.3452 101.9065 121.2861</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">61.3218 101.8975 121.2820 165.7420 217.2751 306.3536 399.6295 484.0899 502.7437 699.7394 711.2620 731.6116 921.2070 996.1697 1055.0280 1124.6955 1140.1725 1190.5813 1350.7906 1425.2568 1432.5529 1456.8537 1486.8078 1513.2946 1678.3734 2985.9993 3068.0761 3117.8767 3341.0918 3552.5251</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">2.3720 1.4441 2.5737 5.7782 6.7061 5.0510 6.4832 1.2231 7.3839 5.6565 1.4469 4.0278 4.0583 5.6835 3.9673 1.2822 1.6142 2.5188 5.5806 1.2037 1.7576 1.2878 1.0445 1.3657 7.7818 1.0349 1.1030 1.0986 1.0760 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0053 0.0088 0.0223 0.0935 0.1865 0.2793 0.6100 0.1689 1.0996 1.6318 0.4313 1.2702 2.0291 3.3230 2.6018 0.9556 1.2364 2.1036 5.9994 1.4406 2.1252 1.6103 1.3604 1.8426 12.9155 5.4367 6.1172 6.2921 7.0770 8.0145</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">2.7940 0.0012 0.2372 0.9617 2.8689 16.3803 0.8333 94.9510 4.0906 77.7793 108.7216 2.4065 125.0727 171.5411 290.7967 0.0634 21.8969 105.8133 15.7133 34.8893 218.3669 50.7297 18.1443 101.6257 229.7884 56.4265 32.9890 1.2537 1.1842 21.5508</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">8 8 7 7 7 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.27 0.13 -0.30 0.29 -0.13 0.31 0.28 0.00 0.00 -0.63 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 -0.01 -0.67 0.05 -0.48 0.13 -0.05 0.49 0.11 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 -0.42 0.00 0.00 -0.13 0.27 -0.24 0.42 -0.28 0.24 0.41 0.00 0.00 0.29 -0.15 -0.19 0.00 -0.06 0.31 0.00 0.11 -0.05 0.00 -0.01 -0.22 0.00 0.13 0.02 0.00 -0.02 -0.21 0.00 0.02 0.27 0.00 0.30 -0.09 0.00 -0.26 0.28 0.01 0.10 0.41 0.00 0.10 0.40 0.00 -0.10 -0.21 0.00 0.00 0.00 0.16 0.00 0.00 0.25 0.00 0.00 0.32 0.00 0.00 -0.37 0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.30 0.00 0.00 -0.34 -0.28 -0.15 -0.27 0.29 0.16 -0.27 0.00 0.00 -0.12 0.36 -0.12 0.00 -0.04 -0.10 0.00 -0.03 -0.14 0.00 -0.06 0.12 0.00 -0.14 0.05 0.00 0.02 -0.08 0.00 -0.13 0.24 0.00 0.10 -0.16 0.00 -0.50 0.24 0.00 -0.02 0.41 -0.01 -0.03 0.40 0.00 -0.10 0.13 0.00 -0.08 0.01 0.00 0.35 -0.03 0.00 -0.24 -0.09 0.00 0.09 0.02 0.00 0.30 0.03 0.00 -0.07 0.01 0.00 -0.35 0.03 0.00 -0.28 -0.07 0.01 -0.53 0.04 0.00 -0.29 0.13 0.00 -0.29 0.13 0.00 0.03 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.97 0.00 0.00 0.08 0.06 0.06 0.01 -0.06 -0.06 0.01 0.00 0.00 -0.18 0.28 0.15 0.00 -0.21 0.17 0.00 -0.13 0.13 0.00 0.08 -0.28 0.00 0.13 -0.33 0.00 -0.01 0.17 0.00 -0.16 0.00 0.00 -0.21 0.15 0.00 -0.05 0.00 0.00 -0.19 -0.04 0.00 -0.19 -0.05 0.00 0.52 -0.33 0.00 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 -0.04 -0.02 0.05 0.04 -0.02 0.00 0.00 -0.77 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.94 0.14 -0.13 0.00 0.13 -0.03 0.00 -0.06 0.27 0.00 -0.20 -0.09 0.00 0.07 0.05 0.00 -0.19 -0.06 0.00 0.06 0.04 0.00 0.09 0.23 0.01 0.56 0.02 0.00 -0.12 -0.26 0.01 -0.11 -0.26 -0.01 -0.48 -0.06 0.01 -0.02 -0.17 0.00 -0.02 0.01 0.00 0.03 0.19 0.00 0.30 0.02 0.00 -0.17 0.09 0.00 0.03 -0.10 0.00 -0.20 0.00 0.00 0.20 0.17 0.00 0.29 -0.02 0.00 -0.31 -0.26 0.04 -0.30 -0.26 -0.03 0.53 0.01 0.00 -0.05 -0.18 0.00 -0.13 0.03 0.00 -0.07 0.00 0.00 -0.03 0.40 0.00 0.23 -0.26 0.00 -0.07 -0.04 0.00 0.07 0.07 0.00 0.18 -0.05 0.00 0.38 0.06 0.00 -0.06 -0.16 0.02 -0.06 -0.16 -0.02 0.54 0.34 0.00 -0.04 0.00 0.00 -0.08 -0.04 0.00 0.16 0.09 0.00 -0.15 0.03 0.00 0.12 -0.03 0.00 0.34 -0.02 0.00 -0.23 -0.02 0.00 0.06 0.12 0.00 0.03 -0.03 0.00 -0.26 -0.13 0.03 -0.26 -0.13 -0.03 -0.74 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.01 0.01 0.01 0.28 0.62 0.10 0.20 -0.64 -0.11 0.19 0.00 0.00 0.01 0.00 0.09 0.00 0.01 0.00 0.00 -0.02 -0.14 0.00 0.00 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 0.14 0.00 0.39 -0.23 0.00 0.61 0.11 -0.01 -0.22 -0.36 0.08 -0.20 -0.36 -0.08 -0.01 -0.04 0.00 0.02 0.06 0.00 0.04 0.02 0.00 0.21 0.00 0.00 -0.08 0.03 0.00 0.00 -0.04 0.00 -0.18 0.01 0.00 -0.14 -0.11 0.00 0.84 -0.13 0.00 -0.19 -0.11 0.00 0.03 0.08 0.01 0.02 0.08 -0.01 0.31 -0.01 0.00 -0.02 -0.05 0.00 0.30 0.19 0.00 0.03 0.00 0.00 -0.21 0.04 0.00 -0.28 -0.23 0.00 0.18 0.02 0.00 -0.01 0.04 0.00 -0.47 0.10 0.00 0.05 0.04 0.00 -0.07 -0.10 0.03 -0.07 -0.10 -0.03 0.63 -0.07 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.04 -0.01 0.00 0.02 0.04 0.00 0.02 -0.02 0.00 0.10 0.03 0.00 0.10 0.00 0.00 -0.65 0.03 0.00 -0.37 -0.29 -0.13 -0.37 -0.28 0.13 0.28 -0.04 0.00 0.01 0.04 0.00 0.04 0.06 0.00 0.02 0.00 0.00 0.12 0.05 0.00 -0.07 -0.13 0.00 -0.08 -0.04 0.00 0.04 0.01 0.00 0.05 0.00 0.00 -0.31 0.02 0.00 -0.13 -0.17 -0.02 -0.13 -0.17 0.02 -0.85 0.15 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 0.01 0.00 -0.05 0.07 0.00 -0.49 0.09 0.00 -0.20 0.05 0.01 0.26 -0.39 0.35 0.27 -0.38 -0.34 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.01 0.73 -0.17 -0.44 0.06 0.18 0.45 0.05 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.13 -0.05 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 -0.60 0.09 0.00 0.31 0.01 0.02 -0.39 0.15 -0.28 -0.39 0.17 0.27 0.03 0.01 0.00 0.03 0.34 0.00 -0.01 0.00 0.00 -0.06 0.11 0.00 -0.03 0.07 0.00 0.02 -0.01 0.00 0.02 -0.65 0.00 -0.02 -0.02 0.00 -0.36 0.16 0.00 0.17 -0.03 0.00 0.18 0.12 0.06 0.18 0.11 -0.06 0.38 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.01 -0.29 0.21 0.52 -0.29 0.20 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.03 0.34 -0.26 -0.56 -0.33 0.24 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 -0.02 0.00 0.02 0.91 -0.01 -0.13 0.08 0.24 -0.12 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.98 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 7 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="12">15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">103.03818</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">205.10113 1395.84203 1589.26717</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00844 4.0E-5 0.00844 0.99996 -8.0E-5 -4.0E-5 8.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.42230 0.06205 0.05450</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.79927 1.29294 1.13558</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">223344.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="30">88.23 146.61 174.50 238.47 312.61 440.77 574.98 696.50 723.34 1006.77 1023.35 1052.62 1325.41 1433.26 1517.95 1618.18 1640.45 1712.98 1943.48 2050.62 2061.12 2096.08 2139.18 2177.29 2414.80 4296.18 4414.27 4485.92 4807.08 5111.28</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.085067</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.093008</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.093952</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.052184</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-393.299104</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-393.291164</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-393.290220</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-393.331988</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">58.363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">26.068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">87.909</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.807</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">27.611</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">56.586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">20.106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">20.491</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.414</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.418</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.080</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
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                     </property>
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                        id="a4"
                        x3="0.776196"
                        y3="-0.457703"
                        z3="0.010909"/>
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                        x3="1.94501"
                        y3="0.296474"
                        z3="-0.158889"/>
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                        id="a6"
                        x3="-0.516633"
                        y3="0.173224"
                        z3="-0.097123"/>
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                        y3="-0.30818"
                        z3="0.03382"/>
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                        id="a9"
                        x3="-2.965382"
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                        z3="-0.167309"/>
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                        id="a10"
                        x3="-3.472477"
                        y3="-0.499336"
                        z3="0.990474"/>
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                        id="a11"
                        x3="-3.490514"
                        y3="-0.827917"
                        z3="-0.780336"/>
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                        id="a12"
                        x3="0.893438"
                        y3="-1.466621"
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
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                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H5N3O2/c1-3-2(6)4-5-7/h3-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,5,1,2/CRV:2.3,5.2,6.1,7.1/rA:12O1O1NNN2C3CHHHHH/rB:;;;s2s4;s1s3s4;s3;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
