<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031492</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="-0.6484"
                        y3="1.1418"
                        z3="-0.3376"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.4091"
                        y3="-1.1221"
                        z3="0.4567"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7277"
                        y3="0.7729"
                        z3="-0.4663"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2506"
                        y3="0.0825"
                        z3="0.4099"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6935"
                        y3="-0.6765"
                        z3="-0.0638"/>
                  <atom elementType="C" id="a6" x3="1.5777" y3="1.6125" z3="0.4659"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5866"
                        y3="-0.2633"
                        z3="-0.2255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8957"
                        y3="-1.5477"
                        z3="-0.2395"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.0345"
                        y3="0.8813"
                        z3="-1.5101"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.4170"
                        y3="0.4434"
                        z3="1.4321"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.4596"
                        y3="2.6766"
                        z3="0.2368"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2762"
                        y3="1.4767"
                        z3="1.5108"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.6367"
                        y3="1.3500"
                        z3="0.3821"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.2356"
                        y3="0.6179"
                        z3="-0.2623"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4504"
                        y3="-0.6025"
                        z3="-1.2587"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.0970"
                        y3="-1.0562"
                        z3="0.3300"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.6834"
                        y3="-1.2245"
                        z3="0.4457"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2574"
                        y3="-1.4660"
                        z3="-1.2678"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6451"
                        y3="-2.5908"
                        z3="-0.0295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</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/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-21142.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=000031492.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">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="19">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="19">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="19">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 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 4 5 5 6 9 7 10 8 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4305 1.4295 1.4702 1.2982 1.5046 1.5154 1.0933 1.5193 1.0967 1.495 1.0949 1.096 1.0943 1.095 1.096 1.0944 1.0929 1.0931 1.0931</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="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 3 3 3 3 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 5 5 6 9 6 9 9 2 7 10 7 10 10 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">105.1408 101.078 101.6822 109.9596 109.2847 112.4513 110.9326 112.0214 112.5003 108.6879 107.9048 109.2782 109.0747 109.3465 117.2077 122.0114 120.7717 110.4416 111.3171 111.2733 106.8728 108.7544 108.0304 110.6143 110.8204 111.2675 106.9203 108.8851 108.1939 109.4849 109.4556 110.4341 109.2198 109.0853 109.1408</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">4 4 4 3 3 3 5 5 5 4 4 1 1 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">5 6 9 2 7 10 1 7 10 3 8 2 8 2 8 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">14.2618 -105.0781 131.5754 -15.5856 -136.7406 104.7828 9.0588 129.8757 -110.6328 1.025 179.9297 -10.189 170.892 107.3664 -71.5526 -126.3038 54.7772 -58.9105 59.6411 -179.7962 -171.4401 -52.8885 67.6743 62.8189 -178.6295 -58.0667 -57.4503 60.9559 -178.6149 179.4366 -62.1572 58.272 60.1132 178.5193 -61.0515 -110.9242 129.3847 9.2053 67.942 -51.7491 -171.9285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2485 NPrTT= 12447 LenC2= 2447 LenP2D= 9058.</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= 102 RedAO= T EigKep= 3.41D-03 NBF= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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 9 out of a maximum of 105</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="51">0.00171 0.00447 0.00556 0.00797 0.01271 0.01343 0.04493 0.04853 0.05656 0.05756 0.05838 0.05857 0.05943 0.06953 0.07301 0.07362 0.08552 0.09913 0.13920 0.15039 0.15943 0.15999 0.16001 0.16010 0.16046 0.16086 0.16176 0.16190 0.16504 0.19642 0.22159 0.25011 0.27858 0.30381 0.30782 0.31264 0.33706 0.34035 0.34141 0.34207 0.34241 0.34293 0.34327 0.34349 0.34429 0.34467 0.34495 0.34844 0.35676 0.41956 0.68287</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27383218D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104119 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000189 0.00000179</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="95">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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="95">2.79552 2.85451 2.79287 2.47262 2.90479 2.91180 2.09900 2.89225 2.09450 2.83942 2.08462 2.08661 2.09037 2.08462 2.08522 2.08669 2.09115 2.09156 2.08021 1.87280 1.90132 1.79350 1.93169 1.89558 1.99143 1.93358 1.91338 1.87016 1.91385 1.87818 1.96195 1.90173 1.93501 1.98584 2.15574 2.14155 1.91124 1.93332 1.93824 1.88965 1.88863 1.90157 1.91434 1.92566 1.92273 1.89863 1.90195 1.90014 1.93511 1.93451 1.92604 1.86420 1.89947 1.90302 0.04255 -2.09036 2.09156 -0.03162 -2.16565 2.01127 0.00423 2.10796 -2.02312 0.02489 -3.12808 -0.04370 3.10916 2.04830 -1.08202 -2.06557 1.08729 -0.97792 1.10501 -3.06264 -2.99039 -0.90746 1.20807 1.11270 -3.08755 -0.97202 -0.99873 1.09250 -3.09223 -3.07709 -0.98586 1.11260 1.07272 -3.11923 -1.02078 -2.06276 2.15312 0.04314 1.06646 -1.00084 -3.11081</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="95">0.00020 -0.00002 0.00007 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="95">0.00025 -0.00038 0.00024 -0.00007 0.00008 -0.00003 0.00001 0.00000 0.00001 -0.00016 -0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00008 0.00002 0.00000 0.00012 -0.00012 -0.00019 0.00005 -0.00016 0.00020 0.00006 0.00001 0.00005 0.00008 0.00015 -0.00021 -0.00031 0.00026 0.00014 -0.00012 -0.00003 -0.00002 0.00005 -0.00032 0.00020 -0.00002 0.00012 0.00009 -0.00002 -0.00015 0.00015 -0.00009 0.00002 -0.00001 0.00020 -0.00001 -0.00022 -0.00006 0.00009 -0.00056 -0.00071 -0.00066 0.00059 0.00078 0.00033 -0.00037 -0.00037 -0.00042 0.00001 -0.00030 0.00036 0.00066 0.00041 0.00071 0.00062 0.00092 -0.00032 -0.00005 -0.00008 -0.00023 0.00003 0.00000 -0.00047 -0.00020 -0.00023 -0.00067 -0.00045 -0.00052 -0.00065 -0.00042 -0.00050 -0.00028 -0.00005 -0.00013 0.00048 0.00063 0.00040 0.00015 0.00031 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="95">0.00040 0.00000 0.00019 -0.00001 -0.00008 -0.00015 -0.00002 0.00000 -0.00005 0.00011 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.00023 0.00003 0.00018 -0.00009 -0.00021 0.00017 -0.00009 0.00003 0.00011 0.00007 -0.00020 0.00005 0.00007 -0.00010 -0.00006 0.00005 0.00001 0.00002 0.00008 -0.00006 0.00002 -0.00002 -0.00002 0.00004 -0.00015 0.00016 -0.00001 -0.00002 -0.00003 -0.00003 0.00009 0.00010 -0.00009 -0.00011 0.00003 -0.00062 -0.00087 -0.00073 0.00066 0.00048 0.00069 -0.00040 -0.00021 -0.00026 0.00000 -0.00005 0.00040 0.00046 0.00049 0.00054 0.00059 0.00064 0.00019 0.00027 0.00025 -0.00007 0.00001 -0.00001 -0.00010 -0.00002 -0.00005 0.00052 0.00044 0.00042 0.00030 0.00022 0.00019 0.00025 0.00017 0.00014 0.00118 0.00125 0.00109 0.00112 0.00120 0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="95">0.00065 -0.00038 0.00042 -0.00008 0.00000 -0.00018 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00008 0.00005 -0.00001 -0.00005 0.00006 0.00011 -0.00001 -0.00001 -0.00010 -0.00009 -0.00001 -0.00004 -0.00036 0.00037 -0.00004 0.00005 0.00016 0.00014 -0.00005 -0.00016 -0.00025 0.00016 0.00008 -0.00007 -0.00002 -0.00001 0.00012 -0.00038 0.00022 -0.00004 0.00010 0.00013 -0.00017 0.00001 0.00014 -0.00011 0.00000 -0.00004 0.00029 0.00009 -0.00031 -0.00017 0.00012 -0.00118 -0.00159 -0.00139 0.00125 0.00126 0.00102 -0.00077 -0.00059 -0.00067 0.00001 -0.00035 0.00077 0.00112 0.00090 0.00125 0.00121 0.00156 -0.00012 0.00023 0.00017 -0.00031 0.00004 -0.00001 -0.00057 -0.00022 -0.00028 -0.00015 0.00000 -0.00011 -0.00035 -0.00020 -0.00030 -0.00003 0.00012 0.00002 0.00166 0.00189 0.00148 0.00128 0.00150 0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="95">2.79616 2.85413 2.79329 2.47254 2.90479 2.91162 2.09899 2.89224 2.09447 2.83938 2.08459 2.08653 2.09042 2.08461 2.08517 2.08674 2.09126 2.09155 2.08020 1.87271 1.90124 1.79349 1.93165 1.89522 1.99180 1.93355 1.91342 1.87032 1.91400 1.87812 1.96179 1.90149 1.93517 1.98592 2.15567 2.14153 1.91123 1.93344 1.93786 1.88988 1.88858 1.90167 1.91447 1.92549 1.92275 1.89877 1.90184 1.90014 1.93507 1.93480 1.92613 1.86389 1.89930 1.90315 0.04137 -2.09194 2.09018 -0.03037 -2.16439 2.01229 0.00346 2.10738 -2.02379 0.02489 -3.12842 -0.04293 3.11028 2.04920 -1.08077 -2.06435 1.08886 -0.97804 1.10524 -3.06247 -2.99070 -0.90742 1.20806 1.11213 -3.08778 -0.97230 -0.99888 1.09250 -3.09234 -3.07743 -0.98606 1.11229 1.07270 -3.11911 -1.02076 -2.06110 2.15501 0.04463 1.06774 -0.99933 -3.10972</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">0.000199 0.000026 0.003656 0.001041</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">-1.980492e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 4 5 5 6 9 7 10 8 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4793 1.5105 1.4779 1.3085 1.5372 1.5409 1.1107 1.5305 1.1084 1.5026 1.1031 1.1042 1.1062 1.1031 1.1035 1.1042 1.1066 1.1068 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 3 3 3 3 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 5 5 6 9 6 9 9 2 7 10 7 10 10 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">107.3037 108.9379 102.7598 110.6778 108.6089 114.1006 110.7863 109.6283 107.1523 109.6556 107.6116 112.4113 108.9613 110.8681 113.7802 123.5147 122.7017 109.5057 110.771 111.053 108.2691 108.2103 108.9519 109.6837 110.3322 110.1645 108.7835 108.9736 108.8701 110.8738 110.8394 110.3538 106.811 108.8316 109.0353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 4 4 3 3 3 5 5 5 4 4 1 1 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">5 6 9 2 7 10 1 7 10 3 8 2 8 2 8 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">2.4382 -119.7687 119.8377 -1.8116 -124.0827 115.2372 0.2424 120.7775 -115.916 1.426 -179.2255 -2.504 178.1415 117.3592 -61.9953 -118.3483 62.2972 -56.0307 63.3124 -175.4765 -171.3367 -51.9935 69.2175 63.753 -176.9038 -55.6928 -57.2231 62.5955 -177.1719 -176.3042 -56.4855 63.747 61.4625 -178.7188 -58.4863 -118.1877 123.3648 2.4719 61.1038 -57.3437</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6484"
                                 y3="1.1418"
                                 z3="-0.3376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.4091"
                                 y3="-1.1221"
                                 z3="0.4567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.7277"
                                 y3="0.7729"
                                 z3="-0.4663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2506"
                                 y3="0.0825"
                                 z3="0.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6935"
                                 y3="-0.6765"
                                 z3="-0.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.5777" y3="1.6125" z3="0.4659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5866"
                                 y3="-0.2633"
                                 z3="-0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8957"
                                 y3="-1.5477"
                                 z3="-0.2395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.0345"
                                 y3="0.8813"
                                 z3="-1.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.4170"
                                 y3="0.4434"
                                 z3="1.4321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.4596"
                                 y3="2.6766"
                                 z3="0.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2762"
                                 y3="1.4767"
                                 z3="1.5108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.6367"
                                 y3="1.3500"
                                 z3="0.3821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.2356"
                                 y3="0.6179"
                                 z3="-0.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4504"
                                 y3="-0.6025"
                                 z3="-1.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.0970"
                                 y3="-1.0562"
                                 z3="0.3300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.6834"
                                 y3="-1.2245"
                                 z3="0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.2574"
                                 y3="-1.4660"
                                 z3="-1.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.6451"
                                 y3="-2.5908"
                                 z3="-0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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">3.1534699 1.8560725 1.3125061</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.04267 0.07862 0.08300 0.09862 0.11133 0.12890 0.13693 0.14050 0.14648 0.15840 0.16755 0.17296 0.18327 0.18828 0.19769 0.20156 0.20877 0.21334 0.23768 0.24501 0.25885 0.26852 0.27686 0.28981 0.31223 0.33612 0.34235 0.36286 0.38816 0.39592 0.40370 0.43847 0.45179 0.46968 0.48472 0.51232 0.52313 0.58576 0.59113 0.67954 0.68748 0.74921 0.80164 0.86013 0.90429 0.92734 0.93650 0.94963 1.01098 1.03414 1.04717 1.06412 1.09355 1.10149 1.10739 1.12121 1.12741 1.18332 1.25507 1.29512 1.33449 1.46254 1.77848 22.41585 22.51933 22.57962 22.63171 22.64578 22.64954 31.53115 41.55999</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="102">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="102">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="102">-18.76073 -14.00055 -9.96077 -9.95651 -9.94712 -9.89760 -9.89196 -9.87287 -0.98719 -0.84967 -0.73538 -0.66729 -0.65789 -0.58513 -0.53642 -0.50864 -0.45083 -0.44769 -0.39711 -0.38798 -0.37512 -0.36701 -0.35745 -0.34863 -0.33342 -0.32560 -0.30833 -0.28613 -0.26369 -0.23540 -0.20248 -0.04267 0.07862 0.08300 0.09862 0.11133 0.12890 0.13693 0.14050 0.14648 0.15840 0.16755 0.17296 0.18327 0.18828 0.19769 0.20156 0.20877 0.21334 0.23768 0.24501 0.25885 0.26852 0.27686 0.28981 0.31223 0.33612 0.34235 0.36286 0.38816 0.39592 0.40370 0.43847 0.45179 0.46968 0.48472 0.51232 0.52313 0.58576 0.59113 0.67954 0.68748 0.74921 0.80164 0.86013 0.90429 0.92734 0.93650 0.94963 1.01098 1.03414 1.04717 1.06412 1.09355 1.10149 1.10739 1.12121 1.12741 1.18332 1.25507 1.29512 1.33449 1.46254 1.77848 22.41585 22.51933 22.57962 22.63171 22.64578 22.64954 31.53115 41.55999</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="102">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</array>
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="102">1.13233 0.85936 0.94483 0.90015 1.00648 1.16962 1.26884 0.19885 0.37668 0.38897 1.15999 0.83003 0.90583 0.79070 0.93753 1.04763 0.88322 0.03596 0.21245 0.22947 1.17435 0.81400 0.75071 0.51720 0.75426 0.88559 0.95741 0.01140 0.04783 0.18121 1.17443 0.81396 0.76063 0.52501 0.88404 0.76010 0.91457 0.02088 0.10029 0.19115 1.17449 0.81395 0.77936 0.34340 0.88806 0.89633 0.75948 -0.02145 0.09314 0.14815 1.17421 0.81431 0.72991 0.67277 0.91219 0.91667 0.90607 0.18334 0.21064 0.18421 1.17422 0.81428 0.73134 0.65971 0.88027 0.93202 0.91843 0.14668 0.21775 0.20972 1.17414 0.81430 0.72687 0.70126 0.90383 0.92647 0.93039 0.18185 0.21194 0.20514 0.52217 0.23611 0.52291 0.24643 0.51135 0.24107 0.51281 0.25272 0.51341 0.27287 0.51283 0.26328 0.51144 0.26395 0.51152 0.26700 0.51081 0.25240 0.51167 0.26197 0.50937 0.23415</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.9364 -53.2456 -48.4816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1626 -1.4081 2.5886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9515 -4.3578 0.4062 0.1626 -1.4081 2.5886</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.6637 0.4384 -1.9951 6.3892 -1.9888 1.1929 0.0622 1.2499 -1.5898 -2.0322</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-759.7846 -422.1836 -118.3185 -5.7800 -3.1524 -5.0589 -5.5924 -6.8884 -4.4944 -199.1496 -147.5785 -95.5439 -3.7031 -2.3397 -1.1755</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="-0.682621"
                                 y3="1.222222"
                                 z3="-0.075899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.429323"
                                 y3="-1.102459"
                                 z3="0.484859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.703844"
                                 y3="0.809492"
                                 z3="-0.385362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.391338"
                                 y3="0.019382"
                                 z3="0.50084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.70506"
                                 y3="-0.682025"
                                 z3="-0.013602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.71449"
                                 y3="1.657246"
                                 z3="0.410972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.649182"
                                 y3="-0.278864"
                                 z3="-0.318515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.908499"
                                 y3="-1.563064"
                                 z3="-0.195767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.879299"
                                 y3="0.944583"
                                 z3="-1.47381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.651656"
                                 y3="0.255628"
                                 z3="1.551979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.544707"
                                 y3="2.726741"
                                 z3="0.200604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.592924"
                                 y3="1.494401"
                                 z3="1.496298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.753831"
                                 y3="1.409372"
                                 z3="0.124694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.303782"
                                 y3="0.608969"
                                 z3="-0.330835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.378422"
                                 y3="-0.53511"
                                 z3="-1.357089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.201092"
                                 y3="-1.125702"
                                 z3="0.125982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.759848"
                                 y3="-1.197754"
                                 z3="0.409453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.24184"
                                 y3="-1.561031"
                                 z3="-1.251179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.675874"
                                 y3="-2.596029"
                                 z3="0.105279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.404735 0.000000 1.479323 2.386820 0.000000 1.510540 1.477923 2.408198 0.000000 2.357052 1.308455 1.537150 2.269694 0.000000 2.484437 3.495335 1.540857 3.512384 2.582905 0.000000 2.485857 2.500299 3.525872 1.530511 3.392117 4.829317 0.000000 3.806059 2.478068 2.667614 3.725362 1.502558 3.282708 4.736739 0.000000 2.114434 3.120778 1.110744 3.148179 2.192811 2.181246 3.909183 2.996822 0.000000 2.126810 2.115950 3.099748 1.108364 2.980662 3.820650 2.186204 4.363137 4.004471 0.000000 2.702040 4.317449 2.173994 4.005033 3.517183 1.103132 5.185735 4.323412 2.534268 4.260205 0.000000 2.779207 3.443280 2.190938 3.474542 2.793731 1.104188 4.943024 3.508671 3.103724 3.473465 1.788802 0.000000 3.447384 4.070809 2.196010 4.388164 2.930960 1.106176 5.677951 3.106873 2.507012 4.772482 1.789750 1.798953 0.000000 2.703989 3.443378 4.013010 2.167196 4.223520 5.179981 1.103132 5.648349 4.349390 2.529695 5.317445 5.300956 6.127219 0.000000 2.757790 2.741102 3.500367 2.175706 3.366661 4.968338 1.103453 4.558843 3.579925 3.100988 5.334512 5.294556 5.684778 1.793991 0.000000 3.449087 2.795002 4.388049 2.174154 3.933747 5.655879 1.104227 5.138359 4.847165 2.518391 6.113059 5.632522 6.472071 1.796750 1.795852 0.000000 4.235852 3.191486 2.981262 4.326907 2.160348 3.040362 5.534610 1.106589 3.416541 4.783206 4.113618 3.129001 2.622638 6.370234 5.473718 5.968112 0.000000 4.204789 3.218576 2.955411 4.332120 2.160079 3.660349 5.141587 1.106804 2.860802 5.130035 4.580247 4.159975 3.313375 6.025766 4.733979 5.631305 1.777076 0.000000 4.491588 2.608963 3.575353 4.050264 2.149424 4.264421 4.924933 1.100799 3.957776 4.614905 5.325240 4.321277 4.147964 5.937944 4.777365 5.093829 1.795187 1.797642 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0638968 1.7463522 1.2327154</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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2485 NPrTT= 12447 LenC2= 2442 LenP2D= 8986.</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= 102 RedAO= T EigKep= 3.53D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 101 101 101 102 102 MxSgAt= 19 MxSgA2= 19.</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">-364.513546776290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.574168009877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060621233586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.683303593122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109135583245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.684268358853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000964765732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.699803116491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015534757638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700584759136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000781642645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700600332347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015573211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700602048625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001716278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672009417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069960792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672131395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672115945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672144209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672147642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672147705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.700672147710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-364.700672148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.635487384741e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.642628050579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.181498736987e+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=14799818.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51024 IEndB=       51024 NGot=   939524096 MDV=   925673442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673442 LenY=   925662597</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=   5253 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.43220607e-01 1.01337552e-01 -8.07846405e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">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">-0.007730355 0.019923233 -0.015532818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810625 0.016373010 -0.001279442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012121876 0.000473435 -0.002263250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060244835 -0.014278412 0.019617023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034830527 -0.031502551 -0.004945728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010008857 0.006466186 0.004478837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008533677 0.002287618 -0.002828990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005560656 -0.000023297 -0.000425625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004629302 0.003331458 -0.008143009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316153 -0.000247036 0.011187244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188873 0.004959624 -0.003075784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402920 -0.002483759 0.005180516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007977574 -0.000044422 -0.000625372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003661271 0.005139919 0.001222044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243255 -0.002659426 -0.004728692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001970758 -0.003791571 0.004144280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009143225 0.000973156 0.002947914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006886229 -0.000259089 -0.006603365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419720 -0.004638076 0.001674217</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060244835</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012242768</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714779500954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714840023848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060522894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714837287682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002736166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714841191809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003904127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875669208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034477399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875488241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875841906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875862169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875883424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875883818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875883856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875883858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-364.714875884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.629101356924e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.624303734960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.094947075867e+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=14798392.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51024 IEndB=       51024 NGot=   939524096 MDV=   925673442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673442 LenY=   925662597</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=   5253 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="102">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="102">-18.754806 -13.998891 -9.968563 -9.957774 -9.953742 -9.904844 -9.893547 -9.883576 -0.944988 -0.831222 -0.724820 -0.661865 -0.657561 -0.579304 -0.534174 -0.494573 -0.439182 -0.435058 -0.392137 -0.384145 -0.373097 -0.361736 -0.354964 -0.349533 -0.335668 -0.325301 -0.316419 -0.275534 -0.261194 -0.219768 -0.198471 -0.044471 0.064944 0.079685 0.093543 0.106213 0.120130 0.123956 0.138136 0.141057 0.152650 0.158049 0.162537 0.179043 0.184841 0.188830 0.194555 0.203937 0.206977 0.231363 0.248066 0.256724 0.265724 0.272383 0.281717 0.306626 0.333502 0.337372 0.351705 0.368285 0.382201 0.392889 0.434461 0.439855 0.461089 0.471065 0.508718 0.515635 0.575675 0.592804 0.668639 0.688541 0.744196 0.818188 0.849425 0.892109 0.915246 0.926255 0.946004 1.000133 1.022681 1.041669 1.061560 1.081689 1.090060 1.099827 1.113304 1.118128 1.170978 1.239584 1.279433 1.313612 1.448677 1.747754 22.405064 22.501595 22.569716 22.615588 22.632060 22.638171 31.527864 41.548471</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="102">29.117867 22.046160 15.959757 15.959378 15.955349 15.955531 15.956431 15.956129 2.176736 2.281765 1.487696 1.508215 1.460515 1.491798 1.576063 1.594704 1.143675 1.125161 1.292634 1.116239 1.173609 1.306604 1.070627 1.235390 1.183485 1.227538 1.336309 2.075357 1.556007 1.942287 2.186052 1.768801 2.079534 1.230898 1.175693 1.110933 1.491259 1.152646 1.127971 1.100348 1.554856 1.201548 1.284464 1.125870 1.046404 1.294301 1.278995 1.320682 1.437604 1.533833 1.327963 1.088121 1.395135 1.371539 1.357963 1.500466 1.814985 1.634841 2.073267 2.083757 2.100510 2.205911 1.943196 2.488508 2.384783 1.763375 1.659188 2.694060 2.408731 1.913886 2.254285 2.094176 2.289563 2.678668 2.703587 3.077195 2.949635 3.001664 2.983133 2.946128 2.679083 2.755288 2.735820 2.641080 2.607045 2.650130 2.671796 2.597545 2.727610 2.601285 2.800504 2.858754 3.890628 5.195763 57.418091 57.409256 57.404938 57.377251 57.382427 57.388331 80.068732 105.846046</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.629101356924D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT538S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 08:55:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">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="19">-0.246110 -0.032813 -0.093962 -0.145060 0.125102 -0.704307 -0.684410 -0.776181 0.241717 0.230664 0.247582 0.234462 0.213722 0.223886 0.224603 0.221480 0.236794 0.226356 0.256476</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.90484 -9.89355 -9.88358 -0.94499 -0.83122 -0.72482 -0.66187 -0.65756 -0.57930 -0.53417 -0.49457 -0.43918 -0.43506 -0.39214 -0.38414 -0.37310 -0.36174 -0.35496 -0.34953 -0.33567 -0.32530 -0.31642 -0.27553 -0.26119 -0.21977 -0.19847</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.04447 0.06494 0.07969 0.09354 0.10621 0.12013 0.12396 0.13814 0.14106 0.15265 0.15805 0.16254 0.17904 0.18484 0.18883 0.19456 0.20394 0.20698 0.23136 0.24807 0.25672 0.26572 0.27238 0.28172 0.30663 0.33350 0.33737 0.35170 0.36829 0.38220 0.39289 0.43446 0.43985 0.46109 0.47107 0.50872 0.51563 0.57567 0.59280 0.66864 0.68854 0.74420 0.81819 0.84942 0.89211 0.91525 0.92625 0.94600 1.00013 1.02268 1.04167 1.06156 1.08169 1.09006 1.09983 1.11330 1.11813 1.17098 1.23958 1.27943 1.31361 1.44868 1.74775 22.40506 22.50160 22.56972 22.61559 22.63206 22.63817 31.52786 41.54847</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="102">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="102">1.13246 0.85929 0.94928 0.92239 0.98722 1.11496 1.28777 0.23361 0.38188 0.42640 1.15990 0.83018 0.89599 0.77574 0.92234 1.08309 0.87652 0.01847 0.25989 0.24281 1.17446 0.81405 0.74644 0.55086 0.74044 0.86965 0.93606 0.02101 0.06055 0.16769 1.17459 0.81396 0.76371 0.55392 0.86195 0.70833 0.92936 0.02276 0.09431 0.19025 1.17455 0.81403 0.77922 0.36269 0.88109 0.88832 0.74589 -0.03002 0.08097 0.15221 1.17425 0.81433 0.72865 0.68477 0.89192 0.91030 0.90807 0.16668 0.21006 0.20266 1.17425 0.81434 0.73139 0.66654 0.87915 0.93002 0.90673 0.15139 0.21165 0.19460 1.17417 0.81433 0.72496 0.71605 0.89584 0.92059 0.92572 0.17925 0.20965 0.21174 0.51469 0.26326 0.51633 0.25292 0.50812 0.24753 0.50884 0.26136 0.50868 0.28599 0.50806 0.26410 0.50839 0.26758 0.50710 0.27284 0.50549 0.25732 0.50531 0.26532 0.50590 0.23731</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">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="19">-0.295265 -0.064918 -0.081230 -0.113153 0.151037 -0.691687 -0.660046 -0.772310 0.222050 0.230757 0.244351 0.229801 0.205329 0.227840 0.224028 0.220060 0.237194 0.229370 0.256793</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">7.45800789e-01 -6.31365493e-02 -2.04841661e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8956 -0.1605 -0.5207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.3265 -53.9609 -48.2335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2151 -1.3489 1.8459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1805 -5.4540 0.2735 0.2151 -1.3489 1.8459</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2575 -1.9723 -6.9245 8.1930 -3.3208 -0.1613 -0.5824 0.8178 -4.6644 -1.3135</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-798.3294 -441.9182 -114.9492 -14.6361 -9.2637 -11.6063 -8.5511 -8.8722 -5.0056 -208.7108 -155.6585 -98.7206 -3.6239 -2.0125 -4.5518</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">-364.7148759</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.938E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.647E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8515441,-4.0548923,0.2033482,0.1598963,-1.0029039,1.3724159</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7458008 -0.0631365 -0.2048417</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="-0.68262051"
                        y3="1.22222185"
                        z3="-0.07589916">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000215315 0.000088916 0.000039615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000093710 -0.000045764 0.000016409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000276509 -0.000092141 -0.000004235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000043273 0.000052508 -0.000027383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000057302 -0.000009111 -0.000017541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056704 0.000020429 0.000029995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021320 0.000024335 -0.000019314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000077740 -0.000010231 -0.000030637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000037937 0.000002693 0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024389 -0.000003076 0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008926 -0.000009592 -0.000017597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012752 -0.000002817 -0.000023179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006639 -0.000015053 -0.000027905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006590 -0.000002335 0.000012917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006852 -0.000002574 0.000025943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017841 -0.000003331 0.000012171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026146 -0.000005219 0.000010219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000028632 0.000011128 0.000012868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006826 0.000001232 0.000002359</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.42932318"
                        y3="-1.1024589"
                        z3="0.48485884"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.70384406"
                        y3="0.80949225"
                        z3="-0.38536243"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.39133808"
                        y3="0.01938231"
                        z3="0.50083973"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70506047"
                        y3="-0.68202507"
                        z3="-0.01360151"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71448965"
                        y3="1.65724602"
                        z3="0.41097191"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.64918234"
                        y3="-0.27886385"
                        z3="-0.31851519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9084991"
                        y3="-1.56306437"
                        z3="-0.1957673"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.87929905"
                        y3="0.94458341"
                        z3="-1.47380962"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.65165627"
                        y3="0.25562836"
                        z3="1.55197857"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.54470666"
                        y3="2.72674129"
                        z3="0.20060361"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.59292397"
                        y3="1.49440129"
                        z3="1.49629848"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.75383071"
                        y3="1.40937206"
                        z3="0.12469399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.30378158"
                        y3="0.60896925"
                        z3="-0.33083536"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.37842172"
                        y3="-0.5351097"
                        z3="-1.35708902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.20109236"
                        y3="-1.12570164"
                        z3="0.12598199"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.75984829"
                        y3="-1.19775422"
                        z3="0.40945279"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2418403"
                        y3="-1.56103113"
                        z3="-1.25117887"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.67587378"
                        y3="-2.59602921"
                        z3="0.10527856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031492</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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11NO)]</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="-0.68262"
                        y3="1.22222"
                        z3="-0.0759"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.42932"
                        y3="-1.10246"
                        z3="0.48486"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.70384"
                        y3="0.80949"
                        z3="-0.38536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.39134"
                        y3="0.01938"
                        z3="0.50084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70506"
                        y3="-0.68203"
                        z3="-0.0136"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71449"
                        y3="1.65725"
                        z3="0.41097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.64918"
                        y3="-0.27886"
                        z3="-0.31852"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9085"
                        y3="-1.56306"
                        z3="-0.19577"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.8793"
                        y3="0.94458"
                        z3="-1.47381"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.65166"
                        y3="0.25563"
                        z3="1.55198"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.54471"
                        y3="2.72674"
                        z3="0.2006"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.59292"
                        y3="1.4944"
                        z3="1.4963"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.75383"
                        y3="1.40937"
                        z3="0.12469"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.30378"
                        y3="0.60897"
                        z3="-0.33084"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.37842"
                        y3="-0.53511"
                        z3="-1.35709"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.20109"
                        y3="-1.1257"
                        z3="0.12598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.75985"
                        y3="-1.19775"
                        z3="0.40945"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.24184"
                        y3="-1.56103"
                        z3="-1.25118"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.67587"
                        y3="-2.59603"
                        z3="0.10528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</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/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/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-21660.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=000031492-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">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="19">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="19">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="19">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">0.000435 0.000090 0.013986 0.004330</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.016479e-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">387.1840210843</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="-0.682621"
                                 y3="1.222222"
                                 z3="-0.075899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.429323"
                                 y3="-1.102459"
                                 z3="0.484859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.703844"
                                 y3="0.809492"
                                 z3="-0.385362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.391338"
                                 y3="0.019382"
                                 z3="0.50084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.70506"
                                 y3="-0.682025"
                                 z3="-0.013602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.71449"
                                 y3="1.657246"
                                 z3="0.410972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.649182"
                                 y3="-0.278864"
                                 z3="-0.318515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.908499"
                                 y3="-1.563064"
                                 z3="-0.195767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.879299"
                                 y3="0.944583"
                                 z3="-1.47381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.651656"
                                 y3="0.255628"
                                 z3="1.551979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.544707"
                                 y3="2.726741"
                                 z3="0.200604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.592924"
                                 y3="1.494401"
                                 z3="1.496298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.753831"
                                 y3="1.409372"
                                 z3="0.124694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.303782"
                                 y3="0.608969"
                                 z3="-0.330835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.378422"
                                 y3="-0.53511"
                                 z3="-1.357089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.201092"
                                 y3="-1.125702"
                                 z3="0.125982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.759848"
                                 y3="-1.197754"
                                 z3="0.409453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.24184"
                                 y3="-1.561031"
                                 z3="-1.251179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.675874"
                                 y3="-2.596029"
                                 z3="0.105279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.404735 0.000000 1.479324 2.386820 0.000000 1.510540 1.477923 2.408198 0.000000 2.357052 1.308454 1.537150 2.269693 0.000000 2.484438 3.495335 1.540857 3.512384 2.582905 0.000000 2.485857 2.500298 3.525872 1.530511 3.392116 4.829317 0.000000 3.806060 2.478068 2.667614 3.725362 1.502558 3.282707 4.736739 0.000000 2.114434 3.120778 1.110744 3.148179 2.192811 2.181246 3.909182 2.996822 0.000000 2.126810 2.115950 3.099748 1.108364 2.980662 3.820650 2.186204 4.363137 4.004471 0.000000 2.702040 4.317449 2.173994 4.005034 3.517183 1.103132 5.185735 4.323411 2.534269 4.260205 0.000000 2.779207 3.443279 2.190938 3.474541 2.793731 1.104187 4.943023 3.508670 3.103724 3.473465 1.788801 0.000000 3.447385 4.070809 2.196010 4.388164 2.930961 1.106176 5.677951 3.106873 2.507013 4.772482 1.789750 1.798953 0.000000 2.703989 3.443379 4.013010 2.167196 4.223519 5.179982 1.103132 5.648349 4.349390 2.529695 5.317446 5.300956 6.127220 0.000000 2.757790 2.741103 3.500367 2.175706 3.366660 4.968339 1.103453 4.558843 3.579925 3.100989 5.334512 5.294556 5.684779 1.793991 0.000000 3.449087 2.795002 4.388049 2.174154 3.933746 5.655879 1.104227 5.138359 4.847165 2.518391 6.113059 5.632521 6.472072 1.796750 1.795852 0.000000 4.235852 3.191485 2.981261 4.326906 2.160349 3.040362 5.534609 1.106588 3.416541 4.783205 4.113617 3.129000 2.622638 6.370234 5.473718 5.968111 0.000000 4.204789 3.218575 2.955410 4.332119 2.160079 3.660348 5.141586 1.106804 2.860801 5.130035 4.580246 4.159974 3.313375 6.025766 4.733978 5.631305 1.777077 0.000000 4.491588 2.608963 3.575352 4.050263 2.149424 4.264421 4.924933 1.100800 3.957776 4.614905 5.325239 4.321277 4.147964 5.937944 4.777366 5.093828 1.795186 1.797642 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11NO</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="-0.641469"
                                 y3="-1.205578"
                                 z3="0.170347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.476039"
                                 y3="1.094538"
                                 z3="-0.511449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.722939"
                                 y3="-0.719943"
                                 z3="0.47192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.391219"
                                 y3="-0.065439"
                                 z3="-0.477487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.66808"
                                 y3="0.748499"
                                 z3="0.020811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.777419"
                                 y3="-1.56621"
                                 z3="-0.267096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.670554"
                                 y3="0.223554"
                                 z3="0.311341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.832158"
                                 y3="1.687042"
                                 z3="0.168245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.889825"
                                 y3="-0.789666"
                                 z3="1.56784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.628223"
                                 y3="-0.367743"
                                 z3="-1.517156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.648718"
                                 y3="-2.629138"
                                 z3="-0.001536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.663201"
                                 y3="-1.466399"
                                 z3="-1.360815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.80204"
                                 y3="-1.260661"
                                 z3="0.016483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.288505"
                                 y3="-0.688715"
                                 z3="0.364279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.423772"
                                 y3="0.545578"
                                 z3="1.337502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.250812"
                                 y3="1.022014"
                                 z3="-0.183714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.705367"
                                 y3="1.325676"
                                 z3="-0.40748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.151782"
                                 y3="1.754859"
                                 z3="1.225722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.561468"
                                 y3="2.692044"
                                 z3="-0.190163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/CRV:4.3,7.2/rA:19ON2CCC3CCCHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0638971 1.7463523 1.2327155</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= 2485 NPrTT= 12447 LenC2= 2442 LenP2D= 8986.</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= 102 RedAO= T EigKep= 3.53D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19.</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">-364.536150147233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.587859483918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051709336685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.692703263395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104843779477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.695269801222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002566537827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.713576859353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018307058131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714789696047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001212836694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714825503249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035807202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714828107137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002603888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875655728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047548591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875784079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875791221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875833220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875844721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875844830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875844841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-364.714875844844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-364.714875845</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.629101433865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.624303759571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.094947192557e+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=14798564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51196 IEndB=       51196 NGot=   939524096 MDV=   925673270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673270 LenY=   925662425</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=   5253 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523800 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=14796463.</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= 5253 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 1.12D+02 6.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 4.43D+01 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 5.31D-02 2.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 1.22D-05 4.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 3.62D-10 1.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 9.63D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 257 with 60 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 73.28 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">93.179 -1.410 68.340 6.377 -1.063 58.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">149.489 -5.802 107.539 22.317 -7.205 99.440</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">PT398.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 08:57:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-18.75481 -13.99889 -9.96856 -9.95778 -9.95374 -9.90484 -9.89355 -9.88357 -0.94499 -0.83122 -0.72482 -0.66187 -0.65756 -0.57930 -0.53417 -0.49457 -0.43918 -0.43506 -0.39214 -0.38415 -0.37310 -0.36174 -0.35496 -0.34953 -0.33567 -0.32530 -0.31642 -0.27553 -0.26119 -0.21977 -0.19847</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.04447 0.06495 0.07969 0.09354 0.10622 0.12013 0.12396 0.13814 0.14106 0.15265 0.15805 0.16254 0.17905 0.18485 0.18883 0.19456 0.20394 0.20698 0.23136 0.24807 0.25672 0.26573 0.27239 0.28173 0.30666 0.33351 0.33738 0.35171 0.36830 0.38220 0.39290 0.43446 0.43986 0.46108 0.47105 0.50870 0.51565 0.57570 0.59278 0.66864 0.68854 0.74419 0.81819 0.84942 0.89211 0.91524 0.92625 0.94601 1.00013 1.02268 1.04167 1.06155 1.08168 1.09006 1.09982 1.11330 1.11813 1.17097 1.23959 1.27943 1.31363 1.44871 1.74777 22.40506 22.50160 22.56972 22.61559 22.63206 22.63817 31.52786 41.54847</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">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="19">-0.295314 -0.064956 -0.081327 -0.112972 0.151064 -0.691665 -0.660092 -0.772329 0.222089 0.230750 0.244344 0.229790 0.205321 0.227835 0.224036 0.220053 0.237199 0.229374 0.256800</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.295314 -0.064956 0.140762 0.117778 0.151064 -0.012209 0.011832 -0.048956</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">7.39967038e-01 1.04721932e-01 2.09066805e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.31786581e+01 -1.41023989e+00 6.83404226e+01 6.37651506e+00 -1.06311931e+00 5.83316624e+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">-7.5322 -3.7997 -0.0006 -0.0004 0.0006 14.3741 58.7924 129.7956 169.5565</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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="51">58.7538 129.7882 169.5519 216.1736 219.0551 229.3466 285.1571 323.7006 418.4927 479.6718 574.1491 605.9189 723.4953 733.1370 779.0809 844.9834 872.8341 984.2707 1001.0328 1043.5879 1054.4177 1072.2765 1095.6588 1107.5380 1127.7166 1209.0015 1268.9505 1297.9817 1310.8675 1333.6899 1381.4248 1383.9379 1393.9245 1454.6622 1457.2590 1459.8224 1465.1870 1466.1273 1474.1661 1630.4875 2957.4972 2980.1235 2986.0293 2992.6932 2998.3130 3054.9750 3083.8904 3100.4788 3102.2538 3108.5200 3117.0394</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">3.5089 1.2823 1.8183 1.4967 1.1125 1.3899 2.7029 2.8469 2.9181 3.2751 3.7265 3.9986 5.8064 2.8775 2.5954 2.8279 3.1650 1.4833 1.6187 1.6656 2.6561 1.6418 1.9769 2.3202 2.6272 1.5434 1.3378 2.0440 1.2755 1.5496 1.2203 1.2321 1.2946 1.0679 1.0534 1.0502 1.0511 1.0474 1.0472 8.1060 1.0837 1.0385 1.0369 1.0835 1.0361 1.0963 1.0990 1.1007 1.1002 1.1007 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0071 0.0127 0.0308 0.0412 0.0315 0.0431 0.1295 0.1758 0.3011 0.4440 0.7238 0.8649 1.7907 0.9112 0.9282 1.1896 1.4207 0.8466 0.9557 1.0687 1.7399 1.1122 1.3982 1.6768 1.9685 1.3292 1.2692 2.0289 1.2914 1.6239 1.3721 1.3903 1.4820 1.3314 1.3180 1.3187 1.3295 1.3266 1.3409 12.6967 5.5849 5.4340 5.4470 5.7173 5.4877 6.0284 6.1582 6.2342 6.2382 6.2666 6.2876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">5.2023 1.8893 0.8044 0.0889 0.7635 0.2042 2.8015 0.6570 0.7118 16.1784 3.6219 5.6894 4.4843 21.2908 5.4835 10.9483 37.8696 22.3354 19.2230 29.9105 10.8129 15.1939 13.3674 7.3093 18.5264 7.1627 12.2541 2.9873 17.7722 10.2335 15.8524 26.3437 25.7115 22.5157 18.5757 6.7466 9.5804 8.9468 8.9173 47.0860 38.8294 12.4009 29.8612 39.1383 17.7874 17.0085 30.1357 20.6222 29.0852 26.5377 11.5886</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">-0.01 0.06 0.28 0.02 -0.02 0.04 0.06 0.00 0.02 0.05 -0.04 0.03 0.03 0.00 0.04 -0.09 0.00 -0.21 -0.08 -0.03 -0.20 0.02 0.02 0.03 0.25 -0.05 -0.02 0.22 -0.14 0.01 -0.06 0.00 -0.23 -0.29 0.05 -0.19 -0.03 -0.03 -0.40 -0.03 -0.06 -0.19 -0.25 0.11 -0.20 -0.05 -0.12 -0.38 0.02 0.03 0.03 0.02 0.04 0.03 0.00 0.01 0.02 0.00 0.01 -0.01 -0.01 0.03 0.07 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.02 0.01 0.01 0.04 -0.05 -0.05 -0.04 0.05 -0.03 -0.07 -0.03 0.02 0.01 0.05 0.06 -0.02 0.04 0.01 0.08 0.02 -0.03 0.04 0.00 0.04 0.04 -0.03 -0.06 -0.12 -0.11 -0.09 -0.01 -0.04 -0.04 -0.04 -0.18 0.16 -0.54 0.46 -0.41 -0.17 -0.08 0.09 0.37 0.00 0.03 -0.03 -0.02 0.07 0.12 0.00 0.01 0.00 -0.01 0.05 0.03 0.01 0.02 0.02 0.01 -0.01 0.03 -0.08 -0.11 -0.04 0.08 -0.04 -0.11 -0.02 0.01 0.00 0.07 0.14 -0.01 -0.09 -0.01 -0.04 0.11 0.06 0.03 0.00 -0.10 0.14 -0.04 -0.15 -0.23 -0.19 -0.26 0.04 -0.08 -0.07 0.03 0.15 -0.35 0.19 -0.10 0.32 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</module>
