<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-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="0.2407"
                        y3="-1.4692"
                        z3="0.0031"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5479"
                        y3="-1.0699"
                        z3="0.0059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8862"
                        y3="0.5734"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5227"
                        y3="0.5841"
                        z3="-0.0114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7783"
                        y3="-0.2830"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2478"
                        y3="-0.2413"
                        z3="-0.0043"/>
                  <atom elementType="C" id="a7" x3="4.0406" y3="0.5634" z3="0.0171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1994"
                        y3="0.1075"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1966"
                        y3="1.2350"
                        z3="0.0071"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.5140"
                        y3="1.2331"
                        z3="0.8726"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.5124"
                        y3="1.2252"
                        z3="-0.9010"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.7903"
                        y3="-0.9260"
                        z3="-0.8967"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.7725"
                        y3="-0.9476"
                        z3="0.8636"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.9273"
                        y3="-0.0781"
                        z3="0.0174"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.0746"
                        y3="1.1903"
                        z3="0.9138"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.0933"
                        y3="1.2155"
                        z3="-0.8607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7435"
                        y3="1.5807"
                        z3="-0.0111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.0161"
                        y3="1.9010"
                        z3="-0.8414"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2101"
                        y3="0.8318"
                        z3="-0.0705"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1070"
                        y3="1.7986"
                        z3="0.9399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/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-5773.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=000031191.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 3 3 4 4 4 4 5 5 5 7 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">6 8 6 8 17 5 6 10 11 7 12 13 14 15 16 9 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2279 1.2279 1.3963 1.3934 1.0174 1.5259 1.5188 1.0967 1.0966 1.52 1.0965 1.0966 1.0944 1.0946 1.0948 1.5052 1.0937 1.0935 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 8 5 5 5 6 6 10 4 4 4 7 7 12 1 1 3 5 5 5 14 14 15 2 2 3 8 8 8 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">8 17 17 6 10 11 10 11 11 7 12 13 12 13 13 3 4 4 14 15 16 15 16 16 3 9 9 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">124.7707 117.6316 117.5975 112.4508 109.9578 109.9643 108.1305 108.2783 107.9306 111.5275 109.9224 109.9688 109.338 109.1733 106.7903 125.3633 123.2521 111.3846 110.27 111.0109 110.9833 108.0774 108.0808 108.3124 126.0226 122.0171 111.9577 110.0091 109.7184 109.6868 108.811 109.5375 109.0573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 8 17 17 6 6 17 17 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">1 4 1 4 2 9 2 9 7 12 13 7 12 13 7 12 13 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-0.0018 -179.9926 179.8523 -0.1385 0.0062 179.4285 -179.8479 -0.4256 -178.6668 59.8936 -57.4036 -58.1185 -179.5581 63.1448 60.5925 -60.8472 -178.1443 0.0128 -179.9962 -121.5824 58.4086 121.718 -58.291 -179.9281 60.3234 -60.1931 -58.1497 -177.8982 61.5853 58.3471 -61.4014 178.0821 -124.7632 -5.09 114.6867 55.7879 175.461 -64.7622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2926 NPrTT= 14757 LenC2= 2766 LenP2D= 9737.</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= 112 RedAO= T EigKep= 3.21D-03 NBF= 112</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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 5 out of a maximum of 100</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="54">0.00369 0.00501 0.00517 0.00693 0.01015 0.01737 0.01758 0.01773 0.03623 0.03675 0.04066 0.04861 0.05140 0.05565 0.05599 0.07176 0.07485 0.08122 0.09436 0.12176 0.12876 0.15874 0.16000 0.16000 0.16003 0.16141 0.16319 0.16397 0.21241 0.21964 0.22663 0.23836 0.24998 0.25026 0.25581 0.28909 0.30072 0.31375 0.32011 0.34049 0.34059 0.34072 0.34141 0.34257 0.34274 0.34313 0.34391 0.34425 0.35162 0.44608 0.46365 0.47015 0.84973 0.91920</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25988072D-06.</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">0.00134008 0.00000201 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000091 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.36476 2.36469 2.69510 2.69194 1.93633 2.91237 2.90655 2.09858 2.09857 2.91496 2.08890 2.08875 2.08774 2.09138 2.09137 2.89222 2.08951 2.07766 2.09025 2.24470 2.01750 2.02098 1.96779 1.91832 1.91857 1.90091 1.90121 1.85339 1.95630 1.90232 1.90222 1.92634 1.92671 1.84648 2.15773 2.16445 1.96101 1.93634 1.94357 1.94348 1.87875 1.87873 1.88003 2.16253 2.15621 1.96441 1.94587 1.89688 1.93430 1.90218 1.88673 1.89710 0.00087 3.14135 3.14102 -0.00169 -0.00347 3.12949 3.13957 -0.01066 -3.13990 1.00562 -1.00183 -1.01557 3.12995 1.12250 1.01839 -1.11928 -3.12673 0.00501 -3.13546 -2.12914 1.01357 2.13970 -1.00077 -3.14038 1.05054 -1.04819 -1.01642 -3.10868 1.07578 1.01870 -1.07356 3.11090 -2.17700 -0.08001 2.00365 0.97319 3.07018 -1.12935</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">-0.00025 -0.00014 -0.00003 -0.00002 -0.00014 0.00002 0.00016 0.00002 0.00000 0.00004 0.00002 0.00004 -0.00002 0.00002 0.00003 0.00032 0.00010 -0.00009 0.00003 -0.00001 0.00002 -0.00002 0.00009 -0.00005 -0.00005 -0.00002 -0.00002 0.00005 -0.00006 0.00005 0.00006 -0.00001 -0.00003 0.00000 0.00030 -0.00018 -0.00012 -0.00006 0.00004 0.00006 0.00000 -0.00001 -0.00003 0.00022 -0.00008 -0.00013 0.00012 0.00008 0.00003 -0.00012 -0.00006 -0.00006 -0.00002 0.00003 -0.00002 0.00003 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00008 0.00005 0.00004 -0.00003 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">-0.00048 -0.00027 0.00001 -0.00015 -0.00023 -0.00018 0.00132 -0.00002 -0.00006 0.00054 0.00004 0.00003 0.00004 0.00004 0.00005 0.00121 0.00018 -0.00004 0.00005 -0.00017 0.00011 0.00007 0.00002 -0.00007 -0.00006 -0.00029 -0.00043 0.00087 -0.00021 0.00050 0.00049 -0.00059 -0.00047 0.00034 0.00078 -0.00023 -0.00055 -0.00040 0.00008 0.00022 0.00003 -0.00001 0.00008 0.00057 -0.00016 -0.00040 0.00024 0.00003 0.00005 -0.00046 0.00022 -0.00010 -0.00042 0.00034 -0.00032 0.00044 -0.00105 0.00181 -0.00115 0.00171 0.00230 0.00284 0.00190 0.00189 0.00243 0.00149 0.00288 0.00342 0.00248 -0.00016 -0.00092 0.00012 -0.00065 -0.00053 -0.00129 0.00015 0.00033 0.00002 0.00023 0.00041 0.00010 0.00000 0.00018 -0.00013 0.00121 0.00081 0.00073 -0.00165 -0.00205 -0.00212</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00007 0.00002 -0.00009 0.00002 -0.00010 0.00016 -0.00050 0.00003 0.00002 -0.00028 0.00000 0.00005 -0.00009 0.00000 0.00001 -0.00007 0.00004 -0.00018 0.00003 0.00004 0.00005 -0.00010 0.00024 -0.00023 -0.00023 0.00011 0.00025 -0.00015 -0.00009 0.00001 0.00003 0.00017 -0.00004 -0.00008 0.00039 -0.00040 0.00001 -0.00009 0.00019 0.00015 -0.00012 -0.00010 -0.00005 0.00029 -0.00018 -0.00012 0.00027 0.00028 0.00032 -0.00035 -0.00026 -0.00028 -0.00068 0.00116 -0.00091 0.00092 -0.00021 -0.00046 0.00003 -0.00023 -0.00172 -0.00189 -0.00181 -0.00159 -0.00176 -0.00168 -0.00205 -0.00221 -0.00214 0.00110 -0.00075 0.00116 -0.00069 0.00115 -0.00070 -0.00041 -0.00033 -0.00050 -0.00034 -0.00026 -0.00043 -0.00037 -0.00028 -0.00045 0.00056 0.00047 0.00050 0.00081 0.00072 0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">-0.00041 -0.00025 -0.00008 -0.00014 -0.00033 -0.00003 0.00082 0.00001 -0.00004 0.00026 0.00004 0.00008 -0.00005 0.00004 0.00006 0.00114 0.00023 -0.00023 0.00008 -0.00013 0.00016 -0.00003 0.00026 -0.00030 -0.00029 -0.00019 -0.00017 0.00072 -0.00030 0.00051 0.00052 -0.00042 -0.00051 0.00025 0.00117 -0.00063 -0.00054 -0.00048 0.00027 0.00037 -0.00009 -0.00011 0.00003 0.00086 -0.00034 -0.00051 0.00050 0.00031 0.00037 -0.00081 -0.00004 -0.00039 -0.00109 0.00151 -0.00124 0.00136 -0.00126 0.00135 -0.00112 0.00149 0.00058 0.00095 0.00009 0.00030 0.00068 -0.00019 0.00083 0.00120 0.00034 0.00094 -0.00167 0.00128 -0.00133 0.00062 -0.00199 -0.00026 0.00000 -0.00048 -0.00011 0.00015 -0.00033 -0.00037 -0.00010 -0.00058 0.00177 0.00128 0.00123 -0.00084 -0.00132 -0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.36435 2.36445 2.69502 2.69180 1.93600 2.91234 2.90737 2.09859 2.09853 2.91522 2.08894 2.08883 2.08769 2.09142 2.09142 2.89336 2.08974 2.07744 2.09033 2.24457 2.01766 2.02095 1.96805 1.91802 1.91828 1.90072 1.90104 1.85412 1.95600 1.90283 1.90275 1.92592 1.92619 1.84673 2.15890 2.16382 1.96047 1.93586 1.94383 1.94386 1.87865 1.87862 1.88007 2.16339 2.15588 1.96390 1.94638 1.89720 1.93467 1.90137 1.88669 1.89671 -0.00022 -3.14033 3.13979 -0.00032 -0.00474 3.13083 3.13844 -0.00917 -3.13932 1.00657 -1.00174 -1.01527 3.13062 1.12232 1.01922 -1.11808 -3.12638 0.00595 -3.13713 -2.12786 1.01224 2.14031 -1.00277 -3.14064 1.05054 -1.04866 -1.01653 -3.10853 1.07545 1.01834 -1.07367 3.11032 -2.17523 -0.07873 2.00487 0.97235 3.06886 -1.13073</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">0.000321 0.000081 0.003539 0.001340</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.606179e-06</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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 3 3 4 4 4 4 5 5 5 7 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">6 8 6 8 17 5 6 10 11 7 12 13 14 15 16 9 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2514 1.2513 1.4262 1.4245 1.0247 1.5412 1.5381 1.1105 1.1105 1.5425 1.1054 1.1053 1.1048 1.1067 1.1067 1.5305 1.1057 1.0995 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 8 5 5 5 6 6 10 4 4 4 7 7 12 1 1 3 5 5 5 14 14 15 2 2 3 8 8 8 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">8 17 17 6 10 11 10 11 11 7 12 13 12 13 13 3 4 4 14 15 16 15 16 16 3 9 9 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">128.6117 115.5943 115.7939 112.7459 109.9118 109.9259 108.9142 108.9314 106.1916 112.0879 108.9949 108.9893 110.3711 110.3923 105.7956 123.6288 124.0137 112.3575 110.9442 111.3581 111.3533 107.6442 107.6435 107.718 123.9039 123.5419 112.5522 111.4903 108.6834 110.8272 108.9869 108.1018 108.6957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 8 17 17 6 6 17 17 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">1 4 1 4 2 9 2 9 7 12 13 7 12 13 7 12 13 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">0.0501 -180.0139 179.9674 -0.0967 -0.1989 179.3065 179.884 -0.6106 -179.903 57.6176 -57.4006 -58.1877 179.3329 64.3147 58.3494 -64.13 -179.1482 0.2872 -179.6485 -121.9908 58.0735 122.5956 -57.3401 -179.9306 60.1913 -60.0567 -58.2364 -178.1144 61.6375 58.3673 -61.5107 178.2412 -124.7329 -4.584 114.8004 55.7597 175.9086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.2407"
                                 y3="-1.4692"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.5479"
                                 y3="-1.0699"
                                 z3="0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.8862"
                                 y3="0.5734"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5227"
                                 y3="0.5841"
                                 z3="-0.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.7783"
                                 y3="-0.2830"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2478"
                                 y3="-0.2413"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.0406" y3="0.5634" z3="0.0171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1994"
                                 y3="0.1075"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1966"
                                 y3="1.2350"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.5140"
                                 y3="1.2331"
                                 z3="0.8726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.5124"
                                 y3="1.2252"
                                 z3="-0.9010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.7903"
                                 y3="-0.9260"
                                 z3="-0.8967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.7725"
                                 y3="-0.9476"
                                 z3="0.8636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.9273"
                                 y3="-0.0781"
                                 z3="0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.0746"
                                 y3="1.1903"
                                 z3="0.9138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.0933"
                                 y3="1.2155"
                                 z3="-0.8607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7435"
                                 y3="1.5807"
                                 z3="-0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.0161"
                                 y3="1.9010"
                                 z3="-0.8414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2101"
                                 y3="0.8318"
                                 z3="-0.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1070"
                                 y3="1.7986"
                                 z3="0.9399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/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">4.6089564 0.6871246 0.6071031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.06432 -0.00025 0.03168 0.07888 0.09412 0.10554 0.11560 0.12863 0.14370 0.15030 0.15681 0.16985 0.17380 0.17817 0.19024 0.20495 0.22553 0.22893 0.23626 0.23643 0.23966 0.25613 0.26124 0.27556 0.29130 0.30830 0.31314 0.32456 0.34441 0.34644 0.37813 0.40878 0.42625 0.43971 0.47128 0.49572 0.51313 0.54800 0.55697 0.57510 0.60000 0.65605 0.68188 0.74410 0.76274 0.78515 0.79777 0.82795 0.83798 0.87955 0.91562 0.94554 0.97491 1.02740 1.02940 1.04046 1.05772 1.08601 1.09994 1.10525 1.13082 1.14517 1.22384 1.27107 1.32601 1.41897 1.63852 1.66837 22.39875 22.42024 22.54613 22.61066 22.63527 22.67083 31.45884 41.53041 41.53720</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="112">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</array>
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="112">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="112">1.13251 0.85916 0.97989 0.84173 1.34287 1.06300 0.98214 0.42434 0.18753 0.34701 1.13251 0.85916 0.98009 0.84100 1.31057 1.09721 0.97915 0.40628 0.21262 0.35027 1.15917 0.83104 0.83336 0.70717 0.99152 0.98936 1.15457 0.07901 0.15631 0.49524 1.17422 0.81413 0.72566 0.64675 0.87949 0.90065 0.92406 0.10009 0.18794 0.20941 1.17424 0.81430 0.72615 0.58878 0.84584 0.89294 0.94228 0.03017 0.10518 0.22778 1.17452 0.81408 0.79393 0.21570 0.89553 0.87695 0.72367 0.04995 0.03662 0.15198 1.17421 0.81434 0.72578 0.67306 0.89514 0.90832 0.92195 0.16355 0.19739 0.21340 1.17451 0.81418 0.79679 0.20142 0.86903 0.90258 0.72966 0.08074 0.04085 0.15320 1.17415 0.81425 0.72744 0.71031 0.92516 0.90904 0.92940 0.22368 0.20315 0.19342 0.51342 0.25510 0.51345 0.25410 0.51585 0.25825 0.51559 0.25733 0.51513 0.25662 0.51573 0.27781 0.51574 0.27807 0.49795 0.17426 0.51038 0.25845 0.50710 0.22094 0.50923 0.25066</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2237 6.2991 -0.0151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.4215 -58.4083 -53.0310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1999 -0.0195 0.0313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5321 -3.4547 1.9226 -8.1999 -0.0195 0.0313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.0108 -1.0775 0.1451 -3.8132 10.7821 -0.1743 -6.1870 -4.2535 -0.1460 -0.2017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2027.5770 -327.8155 -75.7566 -65.2863 0.8856 2.0196 -0.5418 -0.9603 0.3487 -413.5012 -349.6090 -60.1048 0.5425 -0.1105 3.6154</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.251894"
                                 y3="-1.532108"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.636577"
                                 y3="-1.102584"
                                 z3="-0.013495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.918031"
                                 y3="0.519223"
                                 z3="-0.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.544893"
                                 y3="0.568635"
                                 z3="0.002928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.826589"
                                 y3="-0.287181"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.262638"
                                 y3="-0.280777"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.102686"
                                 y3="0.579389"
                                 z3="0.005829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.278333"
                                 y3="0.096376"
                                 z3="-0.010213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.258447"
                                 y3="1.271816"
                                 z3="0.001657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.53501"
                                 y3="1.2320"
                                 z3="0.893492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.535353"
                                 y3="1.238801"
                                 z3="-0.882525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.815108"
                                 y3="-0.949383"
                                 z3="-0.884897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.812854"
                                 y3="-0.958312"
                                 z3="0.878257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.009045"
                                 y3="-0.052315"
                                 z3="0.002463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.147284"
                                 y3="1.225264"
                                 z3="0.903418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.148013"
                                 y3="1.235805"
                                 z3="-0.884034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.766114"
                                 y3="1.532558"
                                 z3="-0.005261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.07314"
                                 y3="1.962282"
                                 z3="-0.841872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.28188"
                                 y3="0.877824"
                                 z3="-0.076776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.171145"
                                 y3="1.847187"
                                 z3="0.942303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.920266 0.000000 2.361508 2.362989 0.000000 2.466774 4.503103 2.463435 0.000000 2.859877 5.523699 3.830470 1.541159 0.000000 1.251378 3.013468 1.426187 1.538079 2.563958 0.000000 4.391702 6.946011 5.021090 2.557817 1.542530 3.935211 0.000000 3.009007 1.251342 1.424514 3.852305 5.119321 2.568828 6.399293 0.000000 4.492715 2.454532 2.458455 4.854538 6.281571 3.848193 7.393629 1.530498 0.000000 3.175558 4.865701 2.708158 1.110520 2.184994 2.169398 2.794066 4.080184 4.875878 0.000000 3.178818 4.862335 2.702886 1.110514 2.185172 2.169617 2.795567 4.075569 4.874770 1.776030 0.000000 2.773717 5.523014 4.106824 2.169345 1.105396 2.782921 2.188239 5.272743 6.527463 3.091885 2.534942 0.000000 2.767358 5.523797 4.109028 2.169215 1.105318 2.781101 2.188452 5.274650 6.527067 2.535860 3.091872 1.763178 0.000000 4.981996 7.717439 5.954574 3.519365 2.195059 4.751903 1.104784 7.288906 8.372858 3.809504 3.810082 2.530909 2.532015 0.000000 4.857210 7.230517 5.194471 2.830987 2.201744 4.263255 1.106712 6.587690 7.460576 2.612302 3.164168 3.114780 2.559168 1.785094 0.000000 4.860394 7.228871 5.191305 2.829850 2.201677 4.263466 1.106703 6.584815 7.459317 3.160285 2.612663 2.559626 3.114879 1.785078 1.787484 0.000000 3.229327 3.231513 1.024660 2.503990 4.027281 2.084835 4.961236 2.085533 2.505945 2.488626 2.480450 4.445103 4.449051 5.988685 5.006157 5.000895 0.000000 4.896545 3.204716 2.725067 4.897160 6.369916 4.106942 7.356865 2.192027 1.105723 4.977936 4.665114 6.568951 6.792175 8.372170 7.464835 7.257727 2.491375 0.000000 5.135060 2.575469 3.383654 5.835515 7.203712 4.690506 8.390282 2.151579 1.099453 5.907882 5.883853 7.372854 7.390449 9.337705 8.493074 8.476020 3.576926 1.795125 0.000000 4.901417 3.146500 2.781878 4.975755 6.435530 4.148204 7.442642 2.183973 1.106114 4.746444 5.084413 6.855268 6.609325 8.450262 7.344911 7.568314 2.604044 1.790568 1.792183 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3982905 0.6590833 0.5816123</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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2926 NPrTT= 14757 LenC2= 2749 LenP2D= 9649.</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= 112 RedAO= T EigKep= 3.49D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20.</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">-439.557196195041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.638678437867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081482242826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.762265673865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123587235998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.114204446591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.648061227273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.845793084312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.731588637721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.883074188419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037281104106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.892525747135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009451558716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893040942956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515195820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893058497481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017554525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046572484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011924996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046012322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046730069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000717747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046728874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046731662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046732208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046732216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.893046732216</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">-439.893046732</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.383848780885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.918349510525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.948235934730e+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=21041527.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57790 IEndB=       57790 NGot=  4160749568 MDV=  4140666823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4140666823 LenY=  4140653838</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=   6328 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">4.81443166e-01 2.47824226e+00 -5.94856915e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003952675 -0.035403690 0.000221585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004838695 -0.037634269 -0.000045254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198341 -0.002142057 -0.000120479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667016 -0.005479413 0.000163063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540891 -0.000635334 0.000308599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018569104 0.023090053 -0.000336634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014498 0.000614084 -0.000352220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014369024 0.023636102 0.000451677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006397882 0.004066760 -0.001494060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372468 0.007010396 0.005390048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001232732 0.006973167 -0.005419516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002347918 -0.004557148 -0.003506787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689083 -0.004599141 0.003265664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006661051 -0.002323956 0.000020495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594824 0.005109502 0.005723578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833824 0.005281939 -0.005463454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878379 0.004017907 -0.000093625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483660 0.007743351 -0.004560326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995887 -0.001494063 0.000268525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001091622 0.006725813 0.005579121</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037634269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009190070</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">-439.899718006474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899747330876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029324402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899739745684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007585192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748288966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008543283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748597916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748611643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748613394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748613559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899748613574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-439.899748614</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.377918510748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.901305928113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.866945266499e+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=21039565.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57790 IEndB=       57790 NGot=  4160749568 MDV=  4140666823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4140666823 LenY=  4140653838</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=   6328 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="112">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="112">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="112">-18.754105 -18.753936 -14.052925 -10.024009 -10.021027 -9.921143 -9.916316 -9.899919 -9.890004 -0.976545 -0.955292 -0.859676 -0.730176 -0.694746 -0.649839 -0.584474 -0.530460 -0.526666 -0.456653 -0.438178 -0.428359 -0.416267 -0.382891 -0.377680 -0.376967 -0.359318 -0.354829 -0.344333 -0.318771 -0.316193 -0.305470 -0.293473 -0.251753 -0.232003 -0.199061 -0.072778 -0.011303 0.031820 0.076342 0.088633 0.101842 0.106689 0.121651 0.140539 0.143929 0.150864 0.160275 0.166247 0.171841 0.183248 0.194952 0.216044 0.218014 0.227591 0.230592 0.239358 0.252023 0.262377 0.275341 0.285787 0.307934 0.309369 0.313997 0.327258 0.347064 0.360066 0.392915 0.417111 0.439756 0.456463 0.484198 0.488893 0.523578 0.547461 0.565885 0.599390 0.649131 0.682252 0.732337 0.756975 0.782872 0.794435 0.825211 0.833965 0.874899 0.912337 0.943951 0.970865 1.010653 1.021588 1.028096 1.042323 1.073413 1.089903 1.091825 1.110653 1.128438 1.211087 1.253343 1.322787 1.409453 1.632146 1.667277 22.382400 22.407632 22.539281 22.593962 22.622515 22.655225 31.452600 41.523165 41.533046</array>
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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 11:01:09 2017</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="x:label"
                               size="112">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="112">1.13255 0.85912 0.98181 0.85370 1.33871 1.04818 0.98061 0.43191 0.19624 0.35401 1.13256 0.85912 0.98230 0.85324 1.30805 1.07972 0.97813 0.41296 0.22012 0.35624 1.15925 0.83103 0.83212 0.73303 0.97251 0.97985 1.14735 0.09160 0.16756 0.50215 1.17427 0.81417 0.72409 0.66086 0.86697 0.89196 0.91849 0.09678 0.18342 0.21234 1.17428 0.81431 0.72503 0.60481 0.83464 0.88661 0.93834 0.03171 0.10744 0.22149 1.17462 0.81409 0.79498 0.25112 0.87523 0.86559 0.71334 0.05176 0.02936 0.15581 1.17425 0.81438 0.72401 0.68850 0.88641 0.90045 0.91539 0.16701 0.19962 0.21451 1.17462 0.81420 0.79832 0.23515 0.84573 0.89195 0.71835 0.07989 0.03450 0.15761 1.17419 0.81430 0.72540 0.72375 0.91795 0.89646 0.92481 0.22364 0.19396 0.20093 0.50765 0.26164 0.50770 0.26195 0.51183 0.26371 0.51182 0.26329 0.51067 0.26248 0.51080 0.28370 0.51081 0.28374 0.49740 0.18306 0.50515 0.26111 0.50454 0.22402 0.50403 0.25501</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.176848 -0.182444 -0.416463 -0.543346 -0.338659 0.274101 -0.684530 0.249685 -0.795391 0.230707 0.230348 0.224456 0.224897 0.226857 0.205495 0.205445 0.319546 0.233742 0.271435 0.240965</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">5.07028764e-01 2.54255689e+00 1.28649900e-02</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">1.2887 6.4625 0.0327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5899</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.6462 -58.6508 -53.4759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.6244 -0.0928 -0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2781 -3.7265 1.4484 -8.6244 -0.0928 -0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.0265 2.3974 0.4708 -3.7098 15.4958 0.2167 -5.6605 -3.4762 0.0134 -0.0624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2092.1597 -342.1033 -76.9394 -73.2091 -1.0589 -0.2233 -0.9415 -2.2147 0.0959 -427.3072 -365.2393 -62.0676 0.2833 -0.6493 3.5835</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">-439.8997486</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.266E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.551E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6937106,-2.7705879,1.0768773,-6.4120156,-0.0689901,-0.010528</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5070288 2.5425569 0.012865</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.25189397"
                        y3="-1.53210809"
                        z3="0.00046868">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000203879 0.000246867 0.000058119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000081546 0.000171723 -0.000139278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000094303 0.000371417 -0.000053859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000102172 0.000145321 0.000035693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000101231 -0.000065215 -0.000022214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000475094 -0.000415521 -0.000165956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041203 0.000033659 0.000007131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000327477 -0.000552637 0.000379285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000105929 0.000026654 -0.000054180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020432 -0.000031959 0.000054508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020494 -0.000044955 -0.000036027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048345 -0.000006154 -0.000021950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000068673 -0.000013963 0.000043901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031619 -0.000008499 0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031245 0.000020781 0.000013146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040014 0.000021689 -0.000020575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000040523 -0.000134924 -0.000008709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000094423 0.000092271 -0.000071473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000056130 0.000110455 -0.000019789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000041596 0.000032988 0.000019476</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.63657707"
                        y3="-1.10258424"
                        z3="-0.01349454"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.91803093"
                        y3="0.51922297"
                        z3="-0.00576483"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54489304"
                        y3="0.56863468"
                        z3="0.00292817"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.82658851"
                        y3="-0.28718132"
                        z3="0.00012093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26263818"
                        y3="-0.28077659"
                        z3="-0.00030009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.1026855"
                        y3="0.57938881"
                        z3="0.0058286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27833268"
                        y3="0.09637638"
                        z3="-0.01021269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2584472"
                        y3="1.27181603"
                        z3="0.00165701"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.5350096"
                        y3="1.2320003"
                        z3="0.89349181"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.53535287"
                        y3="1.23880124"
                        z3="-0.88252467"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.81510798"
                        y3="-0.94938324"
                        z3="-0.88489694"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.81285431"
                        y3="-0.95831211"
                        z3="0.87825747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="5.00904534"
                        y3="-0.05231454"
                        z3="0.00246332"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.14728433"
                        y3="1.22526397"
                        z3="0.90341843"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14801346"
                        y3="1.23580461"
                        z3="-0.8840341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7661138"
                        y3="1.53255812"
                        z3="-0.0052611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.07314011"
                        y3="1.96228205"
                        z3="-0.84187243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.28187987"
                        y3="0.87782394"
                        z3="-0.07677629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.17114544"
                        y3="1.84718701"
                        z3="0.94230325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11NO2)]</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="0.25189"
                        y3="-1.53211"
                        z3="0.00047"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.63658"
                        y3="-1.10258"
                        z3="-0.0135"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.91803"
                        y3="0.51922"
                        z3="-0.00577"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54489"
                        y3="0.56864"
                        z3="0.00293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.82659"
                        y3="-0.28718"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26264"
                        y3="-0.28078"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.10269"
                        y3="0.57939"
                        z3="0.00583"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27833"
                        y3="0.09638"
                        z3="-0.01021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.25845"
                        y3="1.27182"
                        z3="0.00166"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.53501"
                        y3="1.2320"
                        z3="0.89349"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.53535"
                        y3="1.2388"
                        z3="-0.88253"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.81511"
                        y3="-0.94938"
                        z3="-0.8849"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.81285"
                        y3="-0.95831"
                        z3="0.87826"/>
                  <atom elementType="H"
                        id="a14"
                        x3="5.00905"
                        y3="-0.05232"
                        z3="0.00246"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.14728"
                        y3="1.22526"
                        z3="0.90342"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14801"
                        y3="1.23581"
                        z3="-0.88403"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.76611"
                        y3="1.53256"
                        z3="-0.00526"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.07314"
                        y3="1.96228"
                        z3="-0.84187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.28188"
                        y3="0.87782"
                        z3="-0.07678"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.17115"
                        y3="1.84719"
                        z3="0.9423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/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-6428.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=000031191-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000031191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000537 0.000153 0.061859 0.014790</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.108875e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">436.9198110131</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.251894"
                                 y3="-1.532108"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.636577"
                                 y3="-1.102584"
                                 z3="-0.013495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.918031"
                                 y3="0.519223"
                                 z3="-0.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.544893"
                                 y3="0.568635"
                                 z3="0.002928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.826589"
                                 y3="-0.287181"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.262638"
                                 y3="-0.280777"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.102686"
                                 y3="0.579389"
                                 z3="0.005829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.278333"
                                 y3="0.096376"
                                 z3="-0.010213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.258447"
                                 y3="1.271816"
                                 z3="0.001657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.53501"
                                 y3="1.2320"
                                 z3="0.893492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.535353"
                                 y3="1.238801"
                                 z3="-0.882525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.815108"
                                 y3="-0.949383"
                                 z3="-0.884897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.812854"
                                 y3="-0.958312"
                                 z3="0.878257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.009045"
                                 y3="-0.052315"
                                 z3="0.002463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.147284"
                                 y3="1.225264"
                                 z3="0.903418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.148013"
                                 y3="1.235805"
                                 z3="-0.884034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.766114"
                                 y3="1.532558"
                                 z3="-0.005261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.07314"
                                 y3="1.962282"
                                 z3="-0.841872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.28188"
                                 y3="0.877824"
                                 z3="-0.076776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.171145"
                                 y3="1.847187"
                                 z3="0.942303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.920265 0.000000 2.361508 2.362989 0.000000 2.466774 4.503103 2.463435 0.000000 2.859877 5.523699 3.830470 1.541160 0.000000 1.251377 3.013468 1.426187 1.538080 2.563959 0.000000 4.391702 6.946011 5.021091 2.557817 1.542530 3.935212 0.000000 3.009007 1.251341 1.424514 3.852306 5.119321 2.568828 6.399294 0.000000 4.492715 2.454532 2.458454 4.854538 6.281571 3.848193 7.393629 1.530498 0.000000 3.175558 4.865701 2.708159 1.110520 2.184994 2.169398 2.794066 4.080185 4.875878 0.000000 3.178818 4.862334 2.702886 1.110514 2.185172 2.169618 2.795567 4.075569 4.874770 1.776030 0.000000 2.773717 5.523014 4.106824 2.169345 1.105396 2.782921 2.188240 5.272744 6.527463 3.091885 2.534941 0.000000 2.767358 5.523797 4.109028 2.169215 1.105318 2.781100 2.188452 5.274650 6.527066 2.535860 3.091871 1.763178 0.000000 4.981995 7.717438 5.954574 3.519365 2.195058 4.751903 1.104784 7.288906 8.372858 3.809503 3.810081 2.530909 2.532015 0.000000 4.857209 7.230517 5.194470 2.830986 2.201743 4.263255 1.106711 6.587690 7.460576 2.612302 3.164168 3.114780 2.559168 1.785094 0.000000 4.860394 7.228870 5.191305 2.829850 2.201676 4.263466 1.106704 6.584815 7.459316 3.160284 2.612662 2.559626 3.114879 1.785079 1.787483 0.000000 3.229327 3.231512 1.024659 2.503990 4.027281 2.084836 4.961236 2.085533 2.505945 2.488627 2.480451 4.445103 4.449050 5.988685 5.006157 5.000895 0.000000 4.896545 3.204715 2.725067 4.897159 6.369917 4.106942 7.356865 2.192026 1.105723 4.977936 4.665114 6.568950 6.792175 8.372169 7.464835 7.257727 2.491375 0.000000 5.135060 2.575469 3.383654 5.835515 7.203713 4.690506 8.390282 2.151579 1.099453 5.907882 5.883854 7.372855 7.390449 9.337704 8.493074 8.476020 3.576926 1.795125 0.000000 4.901416 3.146500 2.781878 4.975755 6.435530 4.148204 7.442642 2.183973 1.106114 4.746444 5.084413 6.855267 6.609325 8.450261 7.344910 7.568313 2.604044 1.790568 1.792183 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.204914"
                                 y3="1.579224"
                                 z3="0.006443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.687768"
                                 y3="1.178949"
                                 z3="-0.004559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.985693"
                                 y3="-0.460154"
                                 z3="-0.004322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.476616"
                                 y3="-0.534473"
                                 z3="0.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.766891"
                                 y3="0.308354"
                                 z3="-0.001514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.203008"
                                 y3="0.327856"
                                 z3="0.001838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.034171"
                                 y3="-0.571077"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.341657"
                                 y3="-0.023574"
                                 z3="-0.005467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.333583"
                                 y3="-1.189082"
                                 z3="0.004264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.461318"
                                 y3="-1.200433"
                                 z3="0.889125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.45902"
                                 y3="-1.201789"
                                 z3="-0.886903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.760822"
                                 y3="0.97335"
                                 z3="-0.884488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.761212"
                                 y3="0.976893"
                                 z3="0.878686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.946863"
                                 y3="0.051445"
                                 z3="-0.003118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.073538"
                                 y3="-1.22012"
                                 z3="0.895207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.071572"
                                 y3="-1.225185"
                                 z3="-0.892268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.844026"
                                 y3="-1.474969"
                                 z3="-0.007137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.156487"
                                 y3="-1.878794"
                                 z3="-0.841642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.353094"
                                 y3="-0.784532"
                                 z3="-0.071451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.250739"
                                 y3="-1.768189"
                                 z3="0.943019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-3-4-6(9)7-5(2)8/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,4,8,6,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:20O1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;s4;s1s3s4;s5;s2s3;s8;s4;s4;s5;s5;s7;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3982908 0.6590833 0.5816123</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= 2926 NPrTT= 14757 LenC2= 2749 LenP2D= 9649.</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= 112 RedAO= T EigKep= 3.49D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20.</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">-439.567521154463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.636582675082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069061520619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.763301569673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126718894590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.065978528914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.697323040759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.850385078622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.784406549708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.881648213987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031263135365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.898577190082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016928976095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899729586561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001152396479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899763209680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033623119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899766001587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002791907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749601445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016400142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749549414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749668970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749694471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749698247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749698344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749698389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.899749698391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-439.899749698</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">4.377918452683e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.901305931591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.866945256110e+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=21039753.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57978 IEndB=       57978 NGot=  4160749568 MDV=  4140666635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4140666635 LenY=  4140653650</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=   6328 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 4160749252 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=21033708.</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= 6328 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 1.16D+02 6.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 6.22D+01 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.12D-01 5.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 7.66D-05 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 7.53D-09 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 4.25D-13 8.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 270 with 63 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 78.78 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">102.873 -0.929 80.096 0.027 -0.053 53.384</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">134.641 5.142 164.569 -0.019 -0.038 84.679</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">PT300.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 11:02:05 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.75410 -18.75394 -14.05293 -10.02401 -10.02103 -9.92114 -9.91632 -9.89992 -9.89000 -0.97655 -0.95529 -0.85968 -0.73018 -0.69475 -0.64984 -0.58447 -0.53046 -0.52667 -0.45665 -0.43818 -0.42836 -0.41627 -0.38289 -0.37768 -0.37697 -0.35932 -0.35483 -0.34433 -0.31877 -0.31619 -0.30547 -0.29347 -0.25175 -0.23200 -0.19906</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.07278 -0.01130 0.03182 0.07634 0.08863 0.10184 0.10669 0.12165 0.14054 0.14393 0.15086 0.16028 0.16625 0.17184 0.18325 0.19495 0.21604 0.21801 0.22759 0.23059 0.23936 0.25202 0.26238 0.27534 0.28579 0.30793 0.30937 0.31400 0.32726 0.34706 0.36007 0.39291 0.41711 0.43975 0.45646 0.48420 0.48889 0.52358 0.54746 0.56589 0.59939 0.64913 0.68225 0.73234 0.75697 0.78287 0.79443 0.82521 0.83397 0.87490 0.91234 0.94395 0.97086 1.01065 1.02159 1.02810 1.04232 1.07341 1.08990 1.09182 1.11065 1.12844 1.21109 1.25334 1.32279 1.40945 1.63215 1.66727 22.38240 22.40763 22.53928 22.59396 22.62251 22.65523 31.45260 41.52316 41.53305</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.176843 -0.182448 -0.416467 -0.543339 -0.338669 0.274089 -0.684529 0.249700 -0.795393 0.230706 0.230348 0.224458 0.224899 0.226857 0.205496 0.205446 0.319548 0.233741 0.271435 0.240965</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.176843 -0.182448 -0.096919 -0.082285 0.110688 0.274089 -0.046731 0.249700 -0.049251</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.81321944e-01 -2.54757797e+00 4.35218846e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02872875e+02 -9.28694940e-01 8.00961162e+01 2.69509151e-02 -5.34309671e-02 5.33842316e+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">-14.3768 -7.0159 -0.0003 -0.0003 0.0002 6.3621 30.3549 35.7377 52.9330</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">24.3993 34.7440 52.7844 80.6833 105.2866 130.0460 216.7114 223.8555 290.7829 349.4452 386.3420 527.2367 532.8358 593.7444 675.6320 708.4723 741.5233 855.2196 875.7104 888.2306 934.5530 1000.4172 1032.0728 1053.0085 1092.8456 1109.3526 1142.2558 1202.9801 1220.9435 1283.0766 1290.2681 1354.9241 1372.2078 1393.9988 1417.4906 1442.0743 1458.1260 1466.6992 1471.7908 1479.2345 1485.0161 1652.8053 1686.3609 2957.3993 2973.7922 2986.9895 3005.3860 3011.5352 3050.5561 3073.4142 3078.2363 3080.8883 3135.2934 3505.6802</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.7869 1.2465 3.5829 2.7810 3.8753 3.1282 5.0982 1.0791 4.0527 4.0545 3.8396 4.2969 2.6226 2.6664 1.1262 4.9623 1.1844 3.2954 1.3663 3.2376 2.1923 2.2274 1.7199 2.4075 1.5433 2.6875 2.5540 2.9948 1.3406 1.5331 1.0865 1.6350 1.2337 1.2152 1.6150 1.0912 1.1491 1.0488 1.0545 1.0422 1.0769 4.6625 10.1159 1.0591 1.0363 1.0379 1.0987 1.0614 1.1001 1.0982 1.0985 1.1027 1.0984 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0006 0.0009 0.0059 0.0107 0.0253 0.0312 0.1411 0.0319 0.2019 0.2917 0.3377 0.7038 0.4387 0.5538 0.3029 1.4675 0.3837 1.4201 0.6173 1.5050 1.1281 1.3135 1.0794 1.5728 1.0860 1.9486 1.9633 2.5535 1.1774 1.4870 1.0658 1.7685 1.3687 1.3913 1.9119 1.3370 1.4394 1.3293 1.3459 1.3436 1.3993 7.5044 16.9495 5.4576 5.3996 5.4559 5.8472 5.6716 6.0316 6.1120 6.1327 6.1669 6.3617 7.7970</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.2276 0.1048 1.3990 1.3332 3.6046 0.1116 0.7825 0.0340 3.6894 2.2343 1.1638 15.3250 0.7653 2.5542 82.0216 0.0698 18.2211 11.3365 0.6104 9.0037 0.6611 14.4070 9.8671 8.5279 1.4871 17.5748 158.5358 162.3074 0.1333 27.3034 0.1417 10.8502 66.4260 11.2046 494.5797 51.4412 96.6618 22.1367 3.1603 13.6187 14.6985 6.3209 255.7208 21.0696 35.1461 6.6468 11.9661 15.9488 3.0488 13.7777 44.9478 73.9837 8.1266 8.2937</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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