<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.1870" y3="0.2140" z3="0.4724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5017"
                        y3="-2.4294"
                        z3="-0.3120"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0613"
                        y3="-0.3644"
                        z3="-0.2601"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2677"
                        y3="-1.4679"
                        z3="0.4297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6247"
                        y3="0.8160"
                        z3="0.3951"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0920"
                        y3="0.5891"
                        z3="0.7920"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5067"
                        y3="2.0087"
                        z3="-0.5528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0036"
                        y3="0.2821"
                        z3="-0.3893"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3475"
                        y3="-0.1222"
                        z3="-0.6385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5233"
                        y3="0.4739"
                        z3="0.0636"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0791"
                        y3="1.0549"
                        z3="1.3195"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.1870"
                        y3="-0.2063"
                        z3="1.5414"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.4680"
                        y3="1.4947"
                        z3="1.2863"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1373"
                        y3="2.8371"
                        z3="-0.2087"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8165"
                        y3="1.7673"
                        z3="-1.5762"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5135"
                        y3="2.4059"
                        z3="-0.5878"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.0399"
                        y3="1.1127"
                        z3="-1.1004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7030"
                        y3="-0.6209"
                        z3="-0.9275"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0260"
                        y3="0.1217"
                        z3="-0.0300"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7497"
                        y3="-1.0330"
                        z3="-1.1054"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4246"
                        y3="0.6463"
                        z3="-1.4164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5551"
                        y3="1.3285"
                        z3="-0.6191"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9564"
                        y3="-0.4091"
                        z3="-0.4160"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1141"
                        y3="0.7146"
                        z3="0.9514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</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/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4424.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=000149035.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 10 4 4 5 9 6 7 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4324 1.4214 1.2367 1.3176 1.4629 1.4787 1.5369 1.5281 1.0997 1.5234 1.0969 1.0981 1.0965 1.0962 1.0954 1.094 1.0934 1.0955 1.0997 1.0962 1.0943 1.0942 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 4 4 5 2 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 1 1 1 3 3 20 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">10 5 9 9 3 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">111.7678 112.3935 114.8587 110.4488 111.5183 111.3603 108.7981 111.1439 110.4361 106.7785 108.2749 113.6285 111.4794 108.7478 109.3785 108.0806 105.1184 110.5245 112.6706 112.0109 107.2669 105.7662 108.2554 111.77 112.5583 109.4904 108.4336 107.0603 107.2839 113.4746 108.0179 110.1561 108.75 111.311 104.692 110.46 110.5254 108.3463 110.1985 108.602 108.6457</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 10 10 9 9 9 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 9 10 10 10 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">3 20 21 22 23 24 2 2 6 7 11 6 7 11 1 20 21 1 20 21 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-178.4299 60.9214 -52.8753 61.6526 -60.5681 -179.5035 142.6053 -89.9963 -50.5478 -172.497 68.3725 179.7435 57.7944 -61.3361 -69.9674 50.2673 165.0967 58.4115 178.6462 -66.5244 -60.0913 64.0577 179.4962 60.904 -174.947 -59.5085 178.4115 -57.4395 57.999 165.5881 45.5975 -76.7484 43.0793 -76.9113 160.7428 -73.5024 166.507 44.1611 -62.1916 60.1249 179.354 172.5297 -65.1537 54.0754 58.5964 -179.087 -59.8579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3774 LenP2D= 13243.</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= 128 RedAO= T EigKep= 4.30D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 14 out of a maximum of 121</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="66">0.00090 0.00335 0.00401 0.00620 0.00724 0.00932 0.01013 0.01398 0.02889 0.03659 0.04107 0.04752 0.04814 0.05423 0.05460 0.05697 0.05741 0.06387 0.06732 0.07588 0.08861 0.10055 0.10628 0.10982 0.12583 0.13673 0.15832 0.15902 0.15934 0.15995 0.16002 0.16018 0.16029 0.16143 0.16178 0.19203 0.19806 0.21772 0.22022 0.23145 0.25249 0.26911 0.29664 0.30270 0.30415 0.32575 0.33543 0.33735 0.33918 0.34007 0.34083 0.34097 0.34187 0.34216 0.34253 0.34326 0.34389 0.34463 0.34577 0.34715 0.36080 0.38612 0.41297 0.41752 0.55894 0.83509</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.80449811D-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">0.00172212 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">2.77739 2.76974 2.42725 2.64043 2.83398 2.75612 2.93028 2.92136 2.09567 2.91754 2.08610 2.09456 2.08722 2.08585 2.08568 2.08816 2.08507 2.08832 2.09585 2.09728 2.09945 2.09669 2.07985 1.94434 2.04347 2.12126 2.09687 2.01348 1.96272 1.92073 1.84497 1.96686 1.88160 1.88053 2.02280 1.90584 1.84615 1.90737 1.90893 1.86600 1.90212 1.94877 1.94546 1.88725 1.87740 1.90060 1.95406 1.93786 1.92006 1.89504 1.87571 1.87846 1.87981 1.94671 1.91668 1.86555 1.92904 1.92507 1.94729 1.94400 1.84906 1.90222 1.90931 1.91107 3.09301 1.05113 -1.08852 1.05546 -1.07461 3.13185 -3.02226 -0.10219 -0.27749 -2.48582 1.77131 3.08238 0.87405 -1.15201 -1.95301 0.14101 2.23632 0.96039 3.05441 -1.13347 -1.18199 0.98053 2.98311 1.00131 -3.11936 -1.11677 3.07428 -1.04639 0.95619 3.07435 0.99068 -1.13938 0.86836 -1.21531 2.93781 -1.20524 2.99428 0.86422 -1.01184 1.10940 -3.09626 3.10962 -1.05233 1.02520 1.07232 -3.08962 -1.01209</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">0.00003 -0.00002 0.00017 0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00006 -0.00002 -0.00012 0.00003 -0.00005 -0.00007 0.00004 0.00008 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00003 0.00002 0.00001 -0.00002 0.00012 -0.00004 0.00008 0.00007 0.00019 0.00012 -0.00003 -0.00005 -0.00012 -0.00012 0.00012 0.00002 -0.00006 0.00005 -0.00013 -0.00002 0.00001 0.00000 0.00008 0.00001 -0.00007 -0.00003 -0.00006 0.00007 -0.00004 0.00005 0.00001 -0.00004 -0.00003 0.00003 -0.00005 0.00004 0.00016 -0.00014 0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00081 0.00075 0.00095 -0.00027 -0.00024 -0.00026 -0.00053 0.00028 0.00162 0.00145 0.00155 0.00084 0.00068 0.00078 -0.00078 -0.00074 -0.00079 0.00005 0.00009 0.00004 -0.00113 -0.00096 -0.00100 -0.00087 -0.00069 -0.00074 -0.00112 -0.00095 -0.00100 0.00030 0.00028 0.00026 0.00000 -0.00002 -0.00004 0.00025 0.00023 0.00022 -0.00027 -0.00020 -0.00022 -0.00043 -0.00035 -0.00038 -0.00036 -0.00028 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">0.00005 -0.00005 0.00023 0.00007 -0.00017 -0.00004 0.00010 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00012 -0.00001 0.00005 0.00004 0.00004 0.00003 -0.00008 -0.00008 0.00021 -0.00007 -0.00007 -0.00008 0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00018 -0.00006 -0.00005 0.00009 0.00001 -0.00004 0.00001 -0.00009 0.00002 -0.00010 0.00002 -0.00005 0.00001 0.00006 0.00007 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00155 0.00159 0.00153 -0.00037 -0.00037 -0.00038 0.00044 -0.00017 -0.00004 -0.00015 -0.00010 0.00054 0.00044 0.00049 -0.00055 -0.00059 -0.00047 -0.00117 -0.00121 -0.00108 -0.00007 -0.00008 -0.00019 0.00004 0.00003 -0.00009 -0.00010 -0.00011 -0.00022 0.00016 -0.00002 0.00005 0.00005 -0.00013 -0.00006 0.00019 0.00001 0.00008 -0.00018 -0.00010 -0.00009 -0.00017 -0.00010 -0.00009 -0.00010 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00011 -0.00007 0.00011 0.00010 -0.00023 -0.00011 0.00014 0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00000 -0.00009 0.00010 -0.00002 -0.00004 0.00005 0.00023 0.00015 0.00001 -0.00002 -0.00021 -0.00019 0.00034 -0.00006 -0.00013 -0.00003 -0.00009 -0.00006 -0.00004 -0.00001 0.00008 0.00019 -0.00013 -0.00008 0.00002 0.00009 -0.00008 0.00006 -0.00007 -0.00002 -0.00013 0.00005 -0.00010 0.00005 0.00022 -0.00007 -0.00001 0.00007 0.00001 -0.00006 0.00000 -0.00002 0.00235 0.00234 0.00248 -0.00064 -0.00061 -0.00064 -0.00009 0.00010 0.00157 0.00131 0.00146 0.00138 0.00112 0.00127 -0.00134 -0.00133 -0.00126 -0.00112 -0.00111 -0.00105 -0.00120 -0.00104 -0.00120 -0.00083 -0.00067 -0.00083 -0.00122 -0.00106 -0.00122 0.00045 0.00026 0.00031 0.00004 -0.00015 -0.00010 0.00044 0.00024 0.00030 -0.00045 -0.00030 -0.00032 -0.00060 -0.00045 -0.00047 -0.00046 -0.00031 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">2.77751 2.76967 2.42737 2.64053 2.83376 2.75600 2.93043 2.92141 2.09567 2.91759 2.08609 2.09457 2.08723 2.08580 2.08568 2.08814 2.08506 2.08832 2.09581 2.09733 2.09947 2.09670 2.07986 1.94425 2.04357 2.12124 2.09683 2.01353 1.96295 1.92088 1.84498 1.96684 1.88140 1.88033 2.02314 1.90579 1.84603 1.90734 1.90884 1.86594 1.90208 1.94876 1.94554 1.88744 1.87727 1.90052 1.95409 1.93795 1.91998 1.89510 1.87563 1.87844 1.87968 1.94676 1.91658 1.86560 1.92926 1.92500 1.94728 1.94408 1.84908 1.90216 1.90931 1.91106 3.09536 1.05348 -1.08604 1.05482 -1.07522 3.13121 -3.02235 -0.10209 -0.27592 -2.48451 1.77276 3.08376 0.87517 -1.15075 -1.95434 0.13968 2.23506 0.95927 3.05330 -1.13451 -1.18319 0.97949 2.98191 1.00048 -3.12002 -1.11760 3.07306 -1.04745 0.95498 3.07481 0.99094 -1.13907 0.86840 -1.21547 2.93771 -1.20480 2.99452 0.86451 -1.01229 1.10910 -3.09658 3.10902 -1.05277 1.02473 1.07187 -3.08993 -1.01242</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">0.000169 0.000021 0.004677 0.001722</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.523994e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 10 4 4 5 9 6 7 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4697 1.4657 1.2844 1.3973 1.4997 1.4585 1.5506 1.5459 1.109 1.5439 1.1039 1.1084 1.1045 1.1038 1.1037 1.105 1.1034 1.1051 1.1091 1.1098 1.111 1.1095 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 4 4 5 2 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 1 1 1 3 3 20 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">10 5 9 9 3 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">111.4026 117.0823 121.5392 120.1421 115.3637 112.4556 110.0497 105.7089 112.6931 107.8079 107.7463 115.8978 109.1968 105.7769 109.2843 109.3737 106.9138 108.9837 111.656 111.4664 108.1314 107.5669 108.8965 111.9596 111.0314 110.0112 108.578 107.47 107.6278 107.7052 111.5385 109.8178 106.8884 110.5257 110.2985 111.5714 111.3833 105.9435 108.9893 109.3955 109.4965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 10 9 9 9 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 9 10 10 10 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">3 20 21 22 23 24 2 2 6 7 11 6 7 11 1 20 21 1 20 21 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">177.2162 60.2255 -62.3675 60.4733 -61.5706 179.4417 -173.1627 -5.8553 -15.8989 -142.4269 101.4883 176.6072 50.0793 -66.0055 -111.8991 8.0792 128.1316 55.0264 175.0048 -64.9429 -67.7231 56.18 170.9195 57.3711 -178.7259 -63.9864 176.1432 -59.9537 54.7858 176.1474 56.762 -65.2816 49.7531 -69.6323 168.3241 -69.055 171.5596 49.516 -57.9744 63.5637 -177.4027 178.1681 -60.2938 58.7397 61.4396 -177.0223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.1870" y3="0.2140" z3="0.4724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5017"
                                 y3="-2.4294"
                                 z3="-0.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0613"
                                 y3="-0.3644"
                                 z3="-0.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2677"
                                 y3="-1.4679"
                                 z3="0.4297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6247"
                                 y3="0.8160"
                                 z3="0.3951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0920"
                                 y3="0.5891"
                                 z3="0.7920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5067"
                                 y3="2.0087"
                                 z3="-0.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0036"
                                 y3="0.2821"
                                 z3="-0.3893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3475"
                                 y3="-0.1222"
                                 z3="-0.6385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5233"
                                 y3="0.4739"
                                 z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.0791"
                                 y3="1.0549"
                                 z3="1.3195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.1870"
                                 y3="-0.2063"
                                 z3="1.5414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.4680"
                                 y3="1.4947"
                                 z3="1.2863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1373"
                                 y3="2.8371"
                                 z3="-0.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.8165"
                                 y3="1.7673"
                                 z3="-1.5762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5135"
                                 y3="2.4059"
                                 z3="-0.5878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.0399"
                                 y3="1.1127"
                                 z3="-1.1004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.7030"
                                 y3="-0.6209"
                                 z3="-0.9275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0260"
                                 y3="0.1217"
                                 z3="-0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.7497"
                                 y3="-1.0330"
                                 z3="-1.1054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.4246"
                                 y3="0.6463"
                                 z3="-1.4164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5551"
                                 y3="1.3285"
                                 z3="-0.6191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.9564"
                                 y3="-0.4091"
                                 z3="-0.4160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.1141"
                                 y3="0.7146"
                                 z3="0.9514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9317678 0.8997795 0.6872954</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.12304 0.04589 0.08366 0.08962 0.10417 0.10745 0.11286 0.11556 0.13433 0.14343 0.15301 0.15723 0.15993 0.17110 0.17372 0.18531 0.18772 0.19626 0.20032 0.21065 0.22130 0.22696 0.23639 0.24594 0.25887 0.26460 0.27466 0.29006 0.29939 0.31839 0.33288 0.34049 0.34150 0.38169 0.38773 0.40894 0.42439 0.43763 0.45845 0.46590 0.47450 0.50377 0.51425 0.54637 0.62453 0.64300 0.65299 0.67609 0.69058 0.73570 0.76369 0.78091 0.82826 0.85974 0.88349 0.90536 0.92739 0.93942 0.99616 1.00845 1.01528 1.04142 1.07772 1.08537 1.09432 1.10829 1.12383 1.14165 1.15582 1.18495 1.19752 1.25429 1.31556 1.34629 1.37889 1.51431 1.64649 1.76853 22.46663 22.50891 22.55117 22.61337 22.64387 22.67492 31.34407 31.51938 41.47719 41.51988</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="128">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13228 0.85948 0.93968 0.88513 0.98118 1.34067 1.12870 0.16527 0.45337 0.35819 1.13269 0.85889 0.99272 0.90906 0.89427 1.14520 1.27223 0.32551 0.28732 0.37569 1.15936 0.83064 0.85503 0.69863 0.98068 0.93471 1.13798 0.21561 0.01727 0.26849 1.16024 0.82967 0.95266 0.85577 0.77063 0.84773 1.14517 0.19090 0.00750 0.18793 1.17431 0.81411 0.73640 0.52844 0.90166 0.80003 0.91096 0.04621 0.00360 0.07911 1.17425 0.81419 0.72457 0.62848 0.84994 0.93235 0.89674 0.06447 0.20928 0.14149 1.17419 0.81429 0.72538 0.70225 0.93135 0.89097 0.91004 0.24425 0.19692 0.20389 1.17419 0.81438 0.72423 0.67768 0.90568 0.92965 0.89528 0.19368 0.23894 0.15914 1.17438 0.81417 0.75017 0.60838 0.76496 0.99860 0.82243 0.07386 0.24008 0.09487 1.17429 0.81435 0.75054 0.64811 0.74598 0.96080 0.96007 0.05966 0.17715 0.20710 0.51820 0.20487 0.51612 0.23895 0.51740 0.27763 0.51264 0.25592 0.51231 0.24728 0.51726 0.24790 0.51755 0.25766 0.51380 0.24529 0.51507 0.26875 0.51843 0.24043 0.52013 0.23756 0.51890 0.27599 0.51883 0.26981 0.51576 0.23844</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1037 3.6149 -1.2302</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.2728 -67.5362 -63.3424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7533 -4.1821 -0.0229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4443 -6.8190 -2.6253 -1.7533 -4.1821 -0.0229</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.5445 2.8838 5.5900 6.3992 -2.1961 1.7248 1.6653 -2.8910 2.5091 0.9968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1337.7901 -654.5000 -195.3681 27.7042 2.6925 -11.9950 3.8456 5.0656 6.0431 -338.5680 -277.1832 -135.8963 7.2472 -2.8147 2.2901</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="2.206462"
                                 y3="0.358678"
                                 z3="0.449389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.109482"
                                 y3="-2.554106"
                                 z3="-0.358753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.018438"
                                 y3="-0.297457"
                                 z3="-0.161439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.582078"
                                 y3="-1.544324"
                                 z3="0.030974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6815"
                                 y3="0.894515"
                                 z3="0.420219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.153021"
                                 y3="0.589219"
                                 z3="0.802193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.551667"
                                 y3="2.103449"
                                 z3="-0.534497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.112015"
                                 y3="0.31278"
                                 z3="-0.375741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.388242"
                                 y3="-0.177287"
                                 z3="-0.647595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.618499"
                                 y3="0.451255"
                                 z3="0.067542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.132967"
                                 y3="1.139509"
                                 z3="1.352385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.176972"
                                 y3="-0.2657"
                                 z3="1.500168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.508245"
                                 y3="1.475334"
                                 z3="1.365354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1305"
                                 y3="2.949615"
                                 z3="-0.123521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.946243"
                                 y3="1.873189"
                                 z3="-1.539298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.497589"
                                 y3="2.432414"
                                 z3="-0.629263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.146963"
                                 y3="1.157598"
                                 z3="-1.087151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.81337"
                                 y3="-0.596712"
                                 z3="-0.924438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.138513"
                                 y3="0.154094"
                                 z3="0.001549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.716594"
                                 y3="-1.1953"
                                 z3="-0.940651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.432959"
                                 y3="0.507647"
                                 z3="-1.519714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.762562"
                                 y3="1.124581"
                                 z3="-0.804328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.038567"
                                 y3="-0.546898"
                                 z3="-0.173858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.141361"
                                 y3="0.868206"
                                 z3="0.941676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.678958 0.000000 2.364545 2.267088 0.000000 3.401829 1.284447 1.397254 0.000000 2.937397 3.622905 1.499679 2.471706 0.000000 4.379808 4.043169 2.535748 2.759465 1.550640 0.000000 3.408744 4.707528 2.495705 3.691467 1.545917 2.577589 0.000000 5.382299 4.312467 3.196569 3.164622 2.622855 1.543896 3.128430 0.000000 1.469734 2.714392 1.458475 2.492269 2.563751 3.902558 2.996297 4.535017 0.000000 1.465683 4.639733 3.684215 4.650647 4.337148 5.819725 4.525758 6.746517 2.424981 0.000000 2.626410 4.077937 2.092716 3.025027 1.108983 2.164751 2.159818 3.541839 2.836891 4.024676 0.000000 4.550657 3.730986 2.753502 2.517359 2.179179 1.103916 3.520560 2.174391 4.163106 6.012814 2.484836 0.000000 4.930961 5.105039 3.443547 3.822175 2.137201 1.108392 2.798599 2.178871 4.686761 6.345869 2.398935 1.777390 0.000000 4.263390 5.646578 3.444558 4.529914 2.172715 2.733855 1.104512 3.308007 4.049226 5.369479 2.539656 3.750963 2.507676 0.000000 4.023453 4.702041 2.746054 3.778593 2.206264 2.930439 1.103782 2.911925 3.232554 5.043878 3.092173 3.915086 3.321919 1.788035 0.000000 2.895535 5.008911 2.810808 4.173253 2.203815 3.531596 1.103692 4.193609 2.757561 3.761730 2.448700 4.355177 3.732229 1.781557 1.795981 0.000000 5.626579 4.991167 3.604704 3.889630 2.901703 2.209207 2.817023 1.105008 4.747969 6.899544 3.877607 3.108195 2.554153 2.864617 2.357897 3.888133 0.000000 5.291397 3.562928 2.948026 2.605657 2.928605 2.196303 3.543758 1.103373 4.231560 6.591752 3.922110 2.528494 3.103163 4.006239 3.156680 4.497241 1.793143 0.000000 6.364050 5.050706 4.184580 3.941285 3.560119 2.184615 4.117377 1.105092 5.574605 7.762983 4.340530 2.503943 2.502681 4.108372 3.939554 5.204047 1.781981 1.782461 0.000000 2.141736 2.183522 2.072927 2.519874 3.459791 4.603905 4.023893 5.090078 1.109076 2.710137 3.759020 4.688455 5.504472 5.094504 4.106666 3.839694 5.404792 4.569370 6.082014 0.000000 2.120817 3.531820 2.119899 3.267352 2.895504 4.272840 2.730563 4.690781 1.109831 2.701693 3.331715 4.769628 4.979269 3.805770 2.743299 2.317876 4.645991 4.427783 5.786237 1.820932 0.000000 2.140061 5.203486 4.056348 5.166882 4.615424 6.153182 4.432106 6.935597 2.712346 1.110981 4.452728 6.520862 6.644815 5.266527 4.824255 3.521523 6.915390 6.798540 8.001142 3.096194 2.513849 0.000000 2.136613 4.415969 4.027880 4.731509 4.970879 6.370182 5.312688 7.204903 2.717585 1.109523 4.751325 6.443164 7.022774 6.240785 5.706977 4.649971 7.441187 6.893105 8.208947 2.529814 3.116503 1.807627 0.000000 2.060534 5.446043 4.424266 5.381501 4.851042 6.302106 5.072418 7.392939 3.346417 1.100611 4.302577 6.443523 6.690693 5.767099 5.748821 4.265170 7.570968 7.348241 8.363619 3.698745 3.677484 1.804924 1.804856 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8068110 0.8616690 0.6433428</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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3763 LenP2D= 13101.</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= 128 RedAO= T EigKep= 4.31D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24.</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">-495.954092307003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.035806086323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081713779320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.044905870477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009099784153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.782545388219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.262360482258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.174615990892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392070602673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.197117714873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022501723981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200406671141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003288956268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200472754025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066082884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200491158493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018404467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200491652655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570304649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078651994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570520545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570497144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570524284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570527635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570528062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570528093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.200570528105</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">-496.200570528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.948021966620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.341298816679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.593288278950e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   939524096 MDV=   905369915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369915 LenY=   905353090</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=   8256 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">8.27652624e-01 1.42220843e+00 -4.83997311e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020433476 0.003280168 0.031273619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007961923 -0.060817033 -0.027646139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052332870 0.095967796 -0.042847529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036635225 -0.043388859 0.074332037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014527873 0.022239526 0.019206435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127022 -0.001805023 0.000171419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002862868 0.008823578 -0.002706489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008133801 -0.001436302 -0.001362439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177528 -0.023896675 -0.035268819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010690813 0.002910951 0.000317110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768608 -0.000251610 0.004840527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806305 -0.005785514 0.002842681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683811 0.006489193 0.003178204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374483 0.002291668 0.003524792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585259 -0.002977512 -0.004119020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005883934 0.001636122 -0.000664185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256081 0.004370849 -0.005242437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003108833 -0.005362451 -0.003996302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006854279 -0.001231088 0.001037378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272893 -0.010634926 -0.002936150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005828766 0.008013749 -0.003272365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929338 0.007787424 -0.009145262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007013942 -0.006941064 -0.006886384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000651280 0.000717035 0.005369318</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095967796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021296889</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263957910389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263999661900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041751512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263992955867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006706033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000373696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007417828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000555456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000614659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000617260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000617549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000617565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.264000617565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-496.264000618</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.939532670039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.311984737712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.453729153986e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   939524096 MDV=   905369915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369915 LenY=   905353090</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.778438 -18.774464 -14.106257 -14.061809 -9.984264 -9.950381 -9.948362 -9.898157 -9.897225 -9.879187 -1.036655 -0.951437 -0.869357 -0.727519 -0.690180 -0.658248 -0.612675 -0.599339 -0.557017 -0.492705 -0.464725 -0.457528 -0.447191 -0.420588 -0.411412 -0.389477 -0.384404 -0.376540 -0.363334 -0.352878 -0.349393 -0.339755 -0.318421 -0.302934 -0.296088 -0.291068 -0.286644 -0.228824 -0.220039 -0.182164 -0.092377 0.039959 0.078265 0.081390 0.087464 0.098032 0.101811 0.112482 0.126463 0.135961 0.143422 0.147782 0.154414 0.160791 0.167029 0.171604 0.179984 0.190847 0.196063 0.201889 0.210998 0.218847 0.222331 0.230091 0.246144 0.260827 0.277182 0.284764 0.293825 0.306710 0.318389 0.319727 0.330404 0.358448 0.377643 0.399776 0.421235 0.425858 0.444519 0.447702 0.461640 0.496153 0.503282 0.547684 0.586248 0.628664 0.670416 0.713481 0.717668 0.745884 0.760670 0.822962 0.847192 0.871782 0.889868 0.925028 0.931801 0.975088 0.989656 1.002374 1.007240 1.026427 1.058370 1.068555 1.083900 1.105282 1.117034 1.133384 1.141978 1.153006 1.202942 1.215778 1.243255 1.328919 1.355677 1.483019 1.666523 1.723367 22.445096 22.497157 22.542737 22.600697 22.628736 22.659015 31.312080 31.462482 41.502215 41.511572</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.118285 29.117014 22.049280 22.045303 15.959164 15.960155 15.959025 15.958004 15.956393 15.957502 2.448469 2.453743 2.226905 1.502022 1.839606 1.448842 1.740564 1.554609 1.496027 1.640190 1.265197 1.597877 1.742765 1.198472 1.336145 1.176323 1.559985 1.218800 1.182406 1.411181 1.143780 1.131242 1.898347 1.368204 1.303464 1.199711 2.025376 2.091053 2.159657 2.535548 2.490865 1.692296 1.557272 1.616314 1.781433 1.561404 1.514494 1.178973 1.176859 1.389381 1.044492 1.474883 1.464107 1.364567 1.181778 1.438478 1.240840 1.558462 1.253278 1.487620 1.264167 1.416315 1.940472 1.805577 1.220244 1.280229 1.854464 1.517248 1.536322 1.964811 1.509770 2.042066 1.547509 1.994382 2.021298 2.225979 2.435399 1.912517 2.267927 2.303281 1.573131 2.124295 1.979810 2.116713 2.419463 2.205133 2.388857 2.460638 2.526850 2.507340 2.559796 2.513586 2.813067 2.871975 2.801864 2.825318 2.986195 2.754371 2.856614 2.616660 2.882231 2.891221 2.797289 2.602314 2.592439 2.657932 2.751681 2.719559 2.640399 2.669403 2.957878 2.936167 2.952694 3.288102 2.999065 3.554517 4.921722 5.058873 57.393225 57.406744 57.401272 57.404999 57.382112 57.379185 80.089334 80.061067 105.847638 105.846072</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.939532670039D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1383S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T05:49:08.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.243947 -0.193590 -0.098404 0.051804 0.005160 -0.435770 -0.793533 -0.712853 -0.341905 -0.498064 0.276933 0.244933 0.204971 0.231436 0.240408 0.234833 0.224786 0.240908 0.216180 0.241139 0.242312 0.205104 0.211356 0.245804</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.95038 -9.94836 -9.89816 -9.89722 -9.87919 -1.03666 -0.95144 -0.86936 -0.72752 -0.69018 -0.65825 -0.61267 -0.59934 -0.55702 -0.49270 -0.46473 -0.45753 -0.44719 -0.42059 -0.41141 -0.38948 -0.38440 -0.37654 -0.36333 -0.35288 -0.34939 -0.33976 -0.31842 -0.30293 -0.29609 -0.29107 -0.28664 -0.22882 -0.22004 -0.18216</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.09238 0.03996 0.07826 0.08139 0.08746 0.09803 0.10181 0.11248 0.12646 0.13596 0.14342 0.14778 0.15441 0.16079 0.16703 0.17160 0.17998 0.19085 0.19606 0.20189 0.21100 0.21885 0.22233 0.23009 0.24614 0.26083 0.27718 0.28476 0.29383 0.30671 0.31839 0.31973 0.33040 0.35845 0.37764 0.39978 0.42123 0.42586 0.44452 0.44770 0.46164 0.49615 0.50328 0.54768 0.58625 0.62866 0.67042 0.71348 0.71767 0.74588 0.76067 0.82296 0.84719 0.87178 0.88987 0.92503 0.93180 0.97509 0.98966 1.00237 1.00724 1.02643 1.05837 1.06855 1.08390 1.10528 1.11703 1.13338 1.14198 1.15301 1.20294 1.21578 1.24325 1.32892 1.35568 1.48302 1.66652 1.72337 22.44510 22.49716 22.54274 22.60070 22.62874 22.65901 31.31208 31.46248 41.50221 41.51157</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13242 0.85936 0.94807 0.90786 0.96401 1.31885 1.12001 0.19061 0.45260 0.37748 1.13271 0.85892 0.98644 0.92905 1.20090 1.06406 1.03786 0.38854 0.30856 0.37667 1.15943 0.83080 0.84717 0.70137 0.97651 0.93130 1.09756 0.15384 0.05682 0.36048 1.16051 0.82959 0.96183 0.85992 1.04956 0.81569 0.81675 0.19206 0.02213 0.22807 1.17441 0.81414 0.73752 0.55181 0.88776 0.78470 0.90108 0.04153 0.02036 0.08279 1.17429 0.81423 0.72497 0.63602 0.83448 0.93315 0.89127 0.05954 0.16109 0.15009 1.17423 0.81434 0.72466 0.70104 0.93044 0.88322 0.90189 0.23541 0.17943 0.19023 1.17423 0.81440 0.72356 0.69012 0.89664 0.92606 0.88631 0.19472 0.23387 0.16966 1.17438 0.81428 0.74926 0.62315 0.76435 0.98991 0.82718 0.03758 0.20196 0.09267 1.17437 0.81437 0.74840 0.66329 0.71659 0.95931 0.95379 0.05910 0.19886 0.20292 0.51343 0.22427 0.51207 0.25132 0.51300 0.29598 0.50894 0.26713 0.50980 0.26097 0.51194 0.24866 0.51289 0.27251 0.50931 0.24702 0.51082 0.27292 0.50431 0.24292 0.51352 0.26508 0.51205 0.28421 0.51177 0.27204 0.51312 0.24620</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.271279 -0.283713 -0.115286 0.063895 0.003906 -0.379148 -0.734892 -0.709573 -0.274717 -0.490996 0.262304 0.236603 0.191025 0.223927 0.229229 0.239399 0.214600 0.243670 0.216268 0.252766 0.221398 0.203740 0.216196 0.240679</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">6.24729791e-01 1.57775450e+00 -3.90375405e-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">1.5879 4.0103 -0.9922</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.1313 -70.3915 -60.9301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2540 -3.4249 -0.6904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0197 -9.2406 0.2209 -1.2540 -3.4249 -0.6904</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.1673 9.7714 10.5297 0.5177 -2.4960 2.4457 -0.1746 -5.9567 6.9015 -0.9256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1408.0754 -735.1466 -185.2751 46.6968 4.8161 21.3847 -14.3950 8.9098 -8.7188 -364.8580 -290.4169 -138.7403 1.9304 1.2643 12.5634</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">-496.2640006</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.508E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.315E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7059046,-6.8701263,0.1642217,-0.9323472,-2.5463231,-0.5133202</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6247298 1.5777545 -0.3903754</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="2.20646206"
                        y3="0.3586783"
                        z3="0.44938933">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024266 -0.000018927 0.000041808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000078045 -0.000135870 -0.000067219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009240 0.000060893 0.000008196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000075436 0.000121174 0.000028968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000074787 -0.000063106 -0.000028923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030144 0.000003925 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013284 0.000010896 0.000004150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013556 0.000008483 -0.000009591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000034988 -0.000021763 -0.000044919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026449 -0.000003978 0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011679 0.000002984 0.000006633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008860 -0.000000532 -0.000012936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004843 -0.000005358 0.000005583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020555 0.000003245 0.000031395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024382 0.000009760 0.000021692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004104 0.000008489 0.000013641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007719 0.000011363 0.000006971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009405 0.000021465 -0.000007691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001897 0.000018769 -0.000009953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011926 0.000006413 0.000002935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015785 0.000002613 -0.000003192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004164 -0.000009682 0.000006171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000391 -0.000010297 -0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000532 -0.000020959 0.000007130</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10948229"
                        y3="-2.55410606"
                        z3="-0.35875318"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.01843832"
                        y3="-0.29745721"
                        z3="-0.16143915"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58207759"
                        y3="-1.54432351"
                        z3="0.03097421"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68150042"
                        y3="0.8945148"
                        z3="0.42021906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.15302149"
                        y3="0.58921944"
                        z3="0.80219309"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.55166737"
                        y3="2.10344888"
                        z3="-0.53449682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.11201461"
                        y3="0.31278025"
                        z3="-0.37574093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38824163"
                        y3="-0.17728692"
                        z3="-0.64759492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.61849915"
                        y3="0.45125502"
                        z3="0.06754152"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.13296734"
                        y3="1.13950938"
                        z3="1.35238497"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.17697187"
                        y3="-0.26570026"
                        z3="1.50016753"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.50824509"
                        y3="1.47533376"
                        z3="1.36535387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13050023"
                        y3="2.94961521"
                        z3="-0.12352146"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.94624283"
                        y3="1.87318932"
                        z3="-1.53929835"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.49758854"
                        y3="2.4324144"
                        z3="-0.62926297"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.14696308"
                        y3="1.15759758"
                        z3="-1.08715095"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.81336981"
                        y3="-0.59671171"
                        z3="-0.92443818"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.13851337"
                        y3="0.15409433"
                        z3="0.00154852"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.716594"
                        y3="-1.19530032"
                        z3="-0.94065135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.43295858"
                        y3="0.50764699"
                        z3="-1.51971384"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.76256179"
                        y3="1.12458054"
                        z3="-0.8043285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.03856745"
                        y3="-0.54689849"
                        z3="-0.17385768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1413613"
                        y3="0.86820628"
                        z3="0.94167617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.20646"
                        y3="0.35868"
                        z3="0.44939"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10948"
                        y3="-2.55411"
                        z3="-0.35875"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.01844"
                        y3="-0.29746"
                        z3="-0.16144"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58208"
                        y3="-1.54432"
                        z3="0.03097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6815"
                        y3="0.89452"
                        z3="0.42022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.15302"
                        y3="0.58922"
                        z3="0.80219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.55167"
                        y3="2.10345"
                        z3="-0.5345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.11201"
                        y3="0.31278"
                        z3="-0.37574"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38824"
                        y3="-0.17729"
                        z3="-0.6476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6185"
                        y3="0.45126"
                        z3="0.06754"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.13297"
                        y3="1.13951"
                        z3="1.35239"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.17697"
                        y3="-0.2657"
                        z3="1.50017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.50825"
                        y3="1.47533"
                        z3="1.36535"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1305"
                        y3="2.94962"
                        z3="-0.12352"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.94624"
                        y3="1.87319"
                        z3="-1.5393"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.49759"
                        y3="2.43241"
                        z3="-0.62926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.14696"
                        y3="1.1576"
                        z3="-1.08715"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.81337"
                        y3="-0.59671"
                        z3="-0.92444"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.13851"
                        y3="0.15409"
                        z3="0.00155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.71659"
                        y3="-1.1953"
                        z3="-0.94065"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.43296"
                        y3="0.50765"
                        z3="-1.51971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.76256"
                        y3="1.12458"
                        z3="-0.80433"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.03857"
                        y3="-0.5469"
                        z3="-0.17386"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.14136"
                        y3="0.86821"
                        z3="0.94168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</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/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14942.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=000149035-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">000149035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000212 0.000055 0.076277 0.034970</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.384722e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">576.3945584120</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="2.206462"
                                 y3="0.358678"
                                 z3="0.449389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.109482"
                                 y3="-2.554106"
                                 z3="-0.358753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.018438"
                                 y3="-0.297457"
                                 z3="-0.161439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.582078"
                                 y3="-1.544324"
                                 z3="0.030974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6815"
                                 y3="0.894515"
                                 z3="0.420219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.153021"
                                 y3="0.589219"
                                 z3="0.802193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.551667"
                                 y3="2.103449"
                                 z3="-0.534497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.112015"
                                 y3="0.31278"
                                 z3="-0.375741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.388242"
                                 y3="-0.177287"
                                 z3="-0.647595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.618499"
                                 y3="0.451255"
                                 z3="0.067542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.132967"
                                 y3="1.139509"
                                 z3="1.352385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.176972"
                                 y3="-0.2657"
                                 z3="1.500168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.508245"
                                 y3="1.475334"
                                 z3="1.365354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1305"
                                 y3="2.949615"
                                 z3="-0.123521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.946243"
                                 y3="1.873189"
                                 z3="-1.539298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.497589"
                                 y3="2.432414"
                                 z3="-0.629263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.146963"
                                 y3="1.157598"
                                 z3="-1.087151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.81337"
                                 y3="-0.596712"
                                 z3="-0.924438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.138513"
                                 y3="0.154094"
                                 z3="0.001549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.716594"
                                 y3="-1.1953"
                                 z3="-0.940651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.432959"
                                 y3="0.507647"
                                 z3="-1.519714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.762562"
                                 y3="1.124581"
                                 z3="-0.804328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.038567"
                                 y3="-0.546898"
                                 z3="-0.173858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.141361"
                                 y3="0.868206"
                                 z3="0.941676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.678958 0.000000 2.364545 2.267088 0.000000 3.401829 1.284446 1.397254 0.000000 2.937396 3.622904 1.499679 2.471706 0.000000 4.379807 4.043168 2.535747 2.759465 1.550640 0.000000 3.408744 4.707528 2.495705 3.691467 1.545917 2.577589 0.000000 5.382299 4.312466 3.196569 3.164622 2.622856 1.543897 3.128431 0.000000 1.469733 2.714392 1.458476 2.492269 2.563751 3.902558 2.996297 4.535017 0.000000 1.465683 4.639733 3.684215 4.650647 4.337148 5.819724 4.525757 6.746517 2.424981 0.000000 2.626410 4.077937 2.092715 3.025027 1.108983 2.164751 2.159818 3.541840 2.836891 4.024675 0.000000 4.550657 3.730987 2.753502 2.517359 2.179180 1.103915 3.520560 2.174392 4.163106 6.012813 2.484836 0.000000 4.930961 5.105039 3.443546 3.822175 2.137201 1.108393 2.798600 2.178872 4.686761 6.345868 2.398936 1.777390 0.000000 4.263390 5.646577 3.444557 4.529914 2.172715 2.733855 1.104512 3.308008 4.049226 5.369478 2.539656 3.750963 2.507675 0.000000 4.023452 4.702040 2.746053 3.778593 2.206263 2.930439 1.103782 2.911925 3.232554 5.043878 3.092173 3.915085 3.321918 1.788035 0.000000 2.895534 5.008911 2.810808 4.173253 2.203814 3.531596 1.103692 4.193610 2.757560 3.761729 2.448700 4.355178 3.732230 1.781557 1.795981 0.000000 5.626579 4.991167 3.604704 3.889630 2.901704 2.209207 2.817024 1.105008 4.747969 6.899544 3.877607 3.108196 2.554153 2.864617 2.357897 3.888133 0.000000 5.291397 3.562928 2.948026 2.605656 2.928605 2.196303 3.543758 1.103373 4.231560 6.591752 3.922110 2.528495 3.103163 4.006239 3.156680 4.497242 1.793143 0.000000 6.364049 5.050706 4.184579 3.941284 3.560119 2.184615 4.117377 1.105091 5.574605 7.762982 4.340530 2.503943 2.502681 4.108372 3.939554 5.204047 1.781982 1.782461 0.000000 2.141735 2.183522 2.072927 2.519874 3.459790 4.603904 4.023893 5.090078 1.109075 2.710136 3.759019 4.688455 5.504472 5.094504 4.106666 3.839693 5.404792 4.569370 6.082013 0.000000 2.120817 3.531820 2.119899 3.267353 2.895504 4.272840 2.730563 4.690782 1.109831 2.701693 3.331715 4.769628 4.979269 3.805770 2.743299 2.317876 4.645991 4.427784 5.786237 1.820931 0.000000 2.140061 5.203486 4.056348 5.166883 4.615423 6.153182 4.432106 6.935598 2.712346 1.110981 4.452727 6.520862 6.644815 5.266527 4.824255 3.521523 6.915390 6.798541 8.001142 3.096194 2.513849 0.000000 2.136613 4.415969 4.027879 4.731509 4.970878 6.370180 5.312687 7.204903 2.717584 1.109523 4.751324 6.443164 7.022773 6.240784 5.706976 4.649970 7.441186 6.893105 8.208946 2.529813 3.116502 1.807626 0.000000 2.060534 5.446043 4.424266 5.381501 4.851041 6.302106 5.072418 7.392939 3.346416 1.100610 4.302577 6.443523 6.690693 5.767099 5.748821 4.265169 7.570968 7.348241 8.363618 3.698744 3.677484 1.804923 1.804855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.12764"
                                 y3="-0.440256"
                                 z3="0.504264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.214104"
                                 y3="2.628986"
                                 z3="-0.168684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.011598"
                                 y3="0.374606"
                                 z3="-0.087962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.539642"
                                 y3="1.643515"
                                 z3="0.163753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.786398"
                                 y3="-0.801741"
                                 z3="0.42675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.241245"
                                 y3="-0.429505"
                                 z3="0.813201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.718143"
                                 y3="-1.966245"
                                 z3="-0.587711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.170173"
                                 y3="-0.03728"
                                 z3="-0.35593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.353676"
                                 y3="0.198249"
                                 z3="-0.569704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.535625"
                                 y3="-0.596901"
                                 z3="0.128412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.262826"
                                 y3="-1.125809"
                                 z3="1.349082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.222005"
                                 y3="0.388813"
                                 z3="1.553887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.653758"
                                 y3="-1.320429"
                                 z3="1.327615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.349953"
                                 y3="-2.796362"
                                 z3="-0.224851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.088155"
                                 y3="-1.662309"
                                 z3="-1.582221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.310853"
                                 y3="-2.351613"
                                 z3="-0.691612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.247474"
                                 y3="-0.841353"
                                 z3="-1.109942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.812911"
                                 y3="0.879571"
                                 z3="-0.855111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.189371"
                                 y3="0.162644"
                                 z3="0.021552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.744355"
                                 y3="1.208558"
                                 z3="-0.807809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.366956"
                                 y3="-0.442997"
                                 z3="-1.475437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.648754"
                                 y3="-1.232478"
                                 z3="-0.775758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.016158"
                                 y3="0.385549"
                                 z3="-0.05846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.024049"
                                 y3="-1.087935"
                                 z3="0.983789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8068110 0.8616690 0.6433428</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= 3916 NPrTT= 19558 LenC2= 3763 LenP2D= 13101.</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= 128 RedAO= T EigKep= 4.31D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 126 126 126 127 127 MxSgAt= 24 MxSgA2= 24.</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">-496.005721355217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.058845220894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053123865677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.011113278390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047731942504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.823121319956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.187991958434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.255993848075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432872528119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259947476659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003953628584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263817932947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003870456288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263882129150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064196203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263900846540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018717390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263927923328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027076788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263926930243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000993085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928088393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001158150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928109956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928119617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928121306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928121417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928121416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.263928121421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-496.263928121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.939536030941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.311985165774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.453730761461e+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=35227678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69502 IEndB=       69502 NGot=   402653184 MDV=   368498787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368498787 LenY=   368481962</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=   8256 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652812 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=35165974.</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= 8256 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 2.18D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 2.09D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 6.24D-01 7.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.92D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.30D-08 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 5.85D-13 7.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.69D-15 1.33D-09 XBig12= 1.36D-16 1.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.77D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 326 with 75 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 89.35 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">100.382 1.494 99.216 2.303 -0.815 68.445</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">137.964 -0.923 211.419 6.393 -5.442 113.158</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">PT670.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T05:52:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.77843 -18.77446 -14.10625 -14.06181 -9.98426 -9.95037 -9.94836 -9.89814 -9.89722 -9.87918 -1.03665 -0.95143 -0.86936 -0.72751 -0.69018 -0.65825 -0.61267 -0.59934 -0.55702 -0.49270 -0.46472 -0.45752 -0.44719 -0.42058 -0.41141 -0.38947 -0.38440 -0.37654 -0.36333 -0.35288 -0.34939 -0.33975 -0.31842 -0.30293 -0.29609 -0.29107 -0.28664 -0.22882 -0.22004 -0.18216</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.09237 0.03997 0.07827 0.08139 0.08746 0.09804 0.10181 0.11248 0.12646 0.13597 0.14344 0.14779 0.15442 0.16080 0.16704 0.17160 0.17998 0.19085 0.19607 0.20190 0.21101 0.21886 0.22233 0.23009 0.24615 0.26083 0.27719 0.28478 0.29385 0.30673 0.31840 0.31975 0.33039 0.35846 0.37767 0.39980 0.42124 0.42587 0.44452 0.44770 0.46168 0.49616 0.50330 0.54770 0.58625 0.62866 0.67042 0.71352 0.71768 0.74590 0.76069 0.82298 0.84721 0.87179 0.88987 0.92504 0.93180 0.97511 0.98967 1.00238 1.00724 1.02644 1.05837 1.06855 1.08390 1.10529 1.11704 1.13339 1.14199 1.15301 1.20294 1.21578 1.24326 1.32893 1.35568 1.48303 1.66652 1.72337 22.44510 22.49716 22.54274 22.60070 22.62874 22.65903 31.31209 31.46249 41.50222 41.51157</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.271316 -0.283721 -0.115361 0.063883 0.004024 -0.378964 -0.734839 -0.709593 -0.274622 -0.490968 0.262288 0.236541 0.190951 0.223882 0.229201 0.239380 0.214568 0.243658 0.216265 0.252738 0.221409 0.203735 0.216183 0.240678</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.271316 -0.283721 -0.115361 0.063883 0.266311 0.048528 -0.042376 -0.035102 0.199525 0.169629</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">-5.34708790e-01 -1.59017940e+00 -4.66230162e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00382072e+02 1.49351210e+00 9.92163122e+01 2.30291969e+00 -8.15216907e-01 6.84447106e+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">-37.0028 -18.2504 -9.0905 0.0003 0.0009 0.0011 14.3168 44.4176 72.9889</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">-22.0146 44.2433 72.9135 104.9696 127.5153 182.1651 200.4908 218.9312 240.6939 252.7178 271.5121 337.7184 352.2716 372.1704 429.6308 479.8159 577.4252 631.4424 766.9219 784.9126 857.1152 882.0566 927.2429 975.4958 989.3754 1009.2807 1033.4200 1075.6312 1107.8250 1115.5573 1130.5569 1151.4448 1164.0358 1204.3838 1255.7672 1293.8016 1318.3061 1331.6421 1352.1114 1358.4460 1383.2540 1386.3631 1387.3407 1436.2117 1458.4177 1460.4609 1464.3231 1469.2882 1478.3494 1482.0227 1488.4301 1494.7724 2934.8211 2954.5135 2981.0387 2986.2179 2991.5876 2998.9408 3010.1408 3015.2145 3057.6218 3078.2749 3088.9880 3093.4656 3094.8634 3113.6290</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.2532 3.3826 2.4802 2.6977 3.1555 1.3695 1.5224 1.7114 2.2265 1.4471 3.5413 3.1623 2.2650 3.5834 3.3831 3.6184 4.8581 2.5370 1.2502 3.1853 2.8754 5.8290 2.5798 2.0093 1.4797 1.4140 7.6021 1.9812 2.1748 1.4278 1.8111 1.4868 1.9325 2.2492 1.3081 1.3230 1.8248 1.6719 1.6902 1.3656 1.2545 1.6029 1.3079 1.1389 1.0522 1.0616 1.0714 1.0497 1.0592 1.0565 1.0533 1.0535 1.0350 1.0545 1.0777 1.0363 1.0369 1.0693 1.1037 1.1037 1.0965 1.0985 1.0992 1.1004 1.1006 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0009 0.0039 0.0078 0.0175 0.0302 0.0268 0.0361 0.0483 0.0760 0.0545 0.1538 0.2125 0.1656 0.2924 0.3679 0.4908 0.9544 0.5960 0.4332 1.1562 1.2446 2.6720 1.3069 1.1265 0.8534 0.8487 4.7834 1.3505 1.5725 1.0469 1.3639 1.1615 1.5428 1.9222 1.2154 1.3048 1.8685 1.7467 1.8206 1.4848 1.4142 1.8152 1.4831 1.3842 1.3186 1.3341 1.3536 1.3352 1.3639 1.3672 1.3749 1.3869 5.2526 5.4235 5.6426 5.4448 5.4676 5.6661 5.8924 5.9121 6.0398 6.1328 6.1798 6.2041 6.2108 6.2714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.7579 2.5835 9.8469 0.5631 1.9589 1.3602 1.0274 2.6612 4.0672 0.6699 1.3235 1.8591 1.1118 1.8788 5.2069 1.8888 14.3287 7.0846 4.7495 3.0425 2.8783 25.2927 90.1447 57.8963 1.5201 10.1237 165.1571 32.3150 46.8405 5.6137 2.4516 16.0493 24.1142 38.8538 4.5770 6.6756 33.8777 47.8336 30.0058 6.9009 18.1994 8.1287 34.9644 0.2613 9.4497 7.9535 24.5132 5.7494 23.7043 5.9603 8.7923 9.2406 71.2670 56.2338 3.2476 28.0568 28.5172 36.9620 54.9101 24.1718 4.8549 52.1207 18.5685 45.9934 29.1054 23.3837</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        x3="2.206462"
                        y3="0.358678"
                        z3="0.449389">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000063784 -0.000142494 -0.000076256</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000022007 -0.000110614 -0.000102865</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000700 -0.000026226 -0.000012418</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000001561 -0.000018107 0.000006942</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.109482"
                        y3="-2.554106"
                        z3="-0.358753"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.018438"
                        y3="-0.297457"
                        z3="-0.161439"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.582078"
                        y3="-1.544324"
                        z3="0.030974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6815"
                        y3="0.894515"
                        z3="0.420219"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.153021"
                        y3="0.589219"
                        z3="0.802193"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.551667"
                        y3="2.103449"
                        z3="-0.534497"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.112015"
                        y3="0.31278"
                        z3="-0.375741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.388242"
                        y3="-0.177287"
                        z3="-0.647595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.618499"
                        y3="0.451255"
                        z3="0.067542"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.132967"
                        y3="1.139509"
                        z3="1.352385"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.176972"
                        y3="-0.2657"
                        z3="1.500168"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.508245"
                        y3="1.475334"
                        z3="1.365354"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1305"
                        y3="2.949615"
                        z3="-0.123521"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.946243"
                        y3="1.873189"
                        z3="-1.539298"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.497589"
                        y3="2.432414"
                        z3="-0.629263"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.146963"
                        y3="1.157598"
                        z3="-1.087151"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.81337"
                        y3="-0.596712"
                        z3="-0.924438"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.138513"
                        y3="0.154094"
                        z3="0.001549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.716594"
                        y3="-1.1953"
                        z3="-0.940651"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.432959"
                        y3="0.507647"
                        z3="-1.519714"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.762562"
                        y3="1.124581"
                        z3="-0.804328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.038567"
                        y3="-0.546898"
                        z3="-0.173858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.141361"
                        y3="0.868206"
                        z3="0.941676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14N2O2/c1-4-6(2)8(7-9)5-10-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,9,5,4,3,2,1/CRV:7.2,9.1/rA:24OO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
