<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.66382"
                        y3="-1.14408"
                        z3="-0.01719"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.38799"
                        y3="-0.55985"
                        z3="-0.14859"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.17984"
                        y3="0.0396"
                        z3="-0.10731"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.76868"
                        y3="-0.02355"
                        z3="-0.06065"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63648"
                        y3="-0.22552"
                        z3="-0.0149"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.36926"
                        y3="-0.83804"
                        z3="-0.05776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63492"
                        y3="1.37722"
                        z3="-0.02128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78853"
                        y3="1.1662"
                        z3="0.02464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63366"
                        y3="1.95568"
                        z3="0.02075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.09344"
                        y3="-0.67985"
                        z3="-0.10598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.02113"
                        y3="-0.64181"
                        z3="0.02535"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.30717"
                        y3="-1.92267"
                        z3="-0.08734"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.52521"
                        y3="2.00735"
                        z3="-0.0237"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.7662"
                        y3="1.63264"
                        z3="0.05754"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.72948"
                        y3="3.04195"
                        z3="0.05113"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.07011"
                        y3="-1.78038"
                        z3="-0.13686"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.19162"
                        y3="-0.08459"
                        z3="0.95094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.23077"
                        y3="-0.03693"
                        z3="-0.86147"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.60429"
                        y3="-1.5721"
                        z3="0.01348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.34532"
                        y3="-1.57617"
                        z3="-0.17668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C8H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/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-17431.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=000293577.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000293577</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">5 11 3 20 10 6 7 10 6 8 12 9 13 9 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3781 1.4479 1.3493 1.0176 1.303 1.3994 1.4077 1.4791 1.4081 1.4006 1.0868 1.3949 1.0907 1.3989 1.0837 1.0909 1.1012 1.0937 1.0937 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 3 2 6 6 7 1 1 6 4 4 5 4 4 9 5 5 9 7 7 8 3 3 4 1 1 1 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 20 10 7 10 10 6 8 8 5 12 12 9 13 13 9 14 14 8 15 15 4 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">117.8763 114.0163 120.0834 120.1222 118.0417 121.8361 112.3881 125.5526 122.0594 118.5987 122.2997 119.1016 119.9945 119.8187 120.1867 118.1044 121.7675 120.1281 121.1209 119.5816 119.2976 120.1181 124.7105 115.1714 110.348 110.3472 101.7503 111.9952 110.9775 110.9767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">11 11 5 5 5 20 2 2 7 7 10 10 6 6 10 10 6 6 7 7 1 1 8 8 1 1 6 6 4 4 13 13 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 5 11 11 11 3 10 10 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">6 8 17 18 19 10 4 16 5 12 5 12 9 13 9 13 3 16 3 16 4 12 4 12 9 14 9 14 8 15 8 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-179.9707 0.0348 62.1357 -62.1676 179.9847 -0.0025 -179.9959 0.0035 0.0003 179.9981 179.9956 -0.0066 -0.0013 -179.9984 -179.9964 0.0065 179.8501 -0.1494 -0.1547 179.8458 -179.9945 0.0076 0.0002 -179.9977 179.9944 -0.0054 0.0004 -179.9993 0.0019 -179.9991 179.999 -0.002 -0.0015 179.9996 179.9983 -0.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3328 LenP2D= 11816.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 7.31D-04 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 96</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="54">0.01042 0.01058 0.01730 0.01732 0.01965 0.01981 0.02020 0.02027 0.02038 0.02059 0.02079 0.02092 0.02115 0.02132 0.02975 0.09938 0.10599 0.13134 0.15169 0.16000 0.16000 0.16000 0.16000 0.16018 0.16120 0.16983 0.21505 0.22082 0.23132 0.23438 0.23869 0.25110 0.25642 0.26634 0.32908 0.33878 0.34001 0.34384 0.34658 0.34725 0.34886 0.35261 0.35732 0.38059 0.40392 0.41742 0.41956 0.44850 0.45027 0.45771 0.46262 0.48931 0.52953 0.66645</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.16315664D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00099006 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">2.65335 2.76842 2.71054 1.90809 2.49558 2.67506 2.69601 2.77969 2.67496 2.67576 2.07070 2.65424 2.06645 2.67939 2.06694 2.07043 2.09956 2.09289 2.09290 2.07820 2.05011 1.93798 2.02538 2.08731 2.06814 2.12773 2.00744 2.17653 2.09921 2.10040 2.11704 2.06575 2.08456 2.07848 2.12014 2.07613 2.11696 2.09010 2.11876 2.08881 2.07562 2.11415 2.12780 2.04124 1.94315 1.94314 1.83485 1.91208 1.91462 1.91459 -3.14129 0.00017 1.06914 -1.07008 3.14114 0.00054 -3.14074 0.00018 0.00006 3.14138 -3.14091 0.00041 -0.00015 3.14156 3.14080 -0.00068 -3.14057 0.00167 0.00167 -3.13928 3.14158 0.00025 0.00011 -3.14122 3.14154 -0.00003 -0.00018 3.14143 0.00007 3.14159 3.14154 -0.00012 0.00010 -3.14142 -3.14151 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">-0.00032 0.00001 0.00016 -0.00001 -0.00036 -0.00001 -0.00008 0.00040 0.00019 0.00003 -0.00002 0.00005 0.00001 0.00011 -0.00002 0.00003 -0.00011 -0.00002 -0.00002 -0.00001 0.00014 -0.00011 0.00068 0.00009 -0.00011 0.00002 -0.00005 0.00004 0.00001 -0.00009 0.00012 -0.00003 0.00002 0.00009 -0.00012 0.00000 -0.00002 0.00002 -0.00004 -0.00004 0.00008 -0.00005 0.00023 -0.00018 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">-0.00004 -0.00001 0.00013 0.00000 -0.00004 0.00000 -0.00003 0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00016 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00011 -0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">-0.00090 -0.00007 0.00048 -0.00002 -0.00075 -0.00008 -0.00028 0.00132 0.00044 -0.00011 -0.00013 0.00006 0.00000 0.00018 -0.00008 0.00007 -0.00043 -0.00016 -0.00016 -0.00003 0.00034 -0.00084 0.00207 0.00037 -0.00050 0.00012 -0.00027 -0.00003 0.00030 -0.00054 0.00077 -0.00022 0.00010 0.00069 -0.00079 -0.00003 -0.00015 0.00018 -0.00020 -0.00029 0.00048 -0.00051 0.00183 -0.00132 -0.00002 0.00000 -0.00070 0.00076 -0.00005 -0.00005 0.00000 0.00002 0.00047 -0.00049 -0.00001 0.00000 -0.00047 0.00016 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00034 -0.00026 0.00033 -0.00027 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">-0.00094 -0.00008 0.00061 -0.00002 -0.00079 -0.00008 -0.00031 0.00137 0.00045 -0.00016 -0.00015 0.00005 0.00000 0.00017 -0.00010 0.00006 -0.00047 -0.00019 -0.00019 -0.00003 0.00034 -0.00087 0.00191 0.00037 -0.00050 0.00013 -0.00027 -0.00007 0.00034 -0.00057 0.00078 -0.00021 0.00011 0.00071 -0.00082 -0.00006 -0.00015 0.00021 -0.00019 -0.00029 0.00048 -0.00057 0.00194 -0.00137 -0.00003 -0.00002 -0.00069 0.00077 -0.00005 -0.00005 0.00000 0.00002 0.00047 -0.00049 -0.00001 -0.00001 -0.00045 0.00016 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00035 -0.00024 0.00034 -0.00025 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">2.65241 2.76834 2.71115 1.90807 2.49479 2.67498 2.69570 2.78105 2.67541 2.67560 2.07055 2.65429 2.06644 2.67955 2.06684 2.07049 2.09909 2.09270 2.09271 2.07817 2.05045 1.93711 2.02728 2.08768 2.06764 2.12786 2.00717 2.17647 2.09955 2.09983 2.11782 2.06554 2.08467 2.07919 2.11932 2.07606 2.11681 2.09031 2.11857 2.08851 2.07610 2.11358 2.12974 2.03987 1.94312 1.94313 1.83416 1.91286 1.91457 1.91454 -3.14129 0.00019 1.06961 -1.07057 3.14113 0.00053 -3.14120 0.00033 0.00007 3.14138 -3.14091 0.00040 -0.00015 3.14158 3.14080 -0.00064 -3.14022 0.00143 0.00200 -3.13953 3.14157 0.00026 0.00009 -3.14123 3.14155 -0.00004 -0.00016 3.14144 0.00008 -3.14158 3.14152 -0.00013 0.00008 -3.14145 -3.14152 0.00014</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">0.000678 0.000117 0.004880 0.000990</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">-2.122544e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">5 11 3 20 10 6 7 10 6 8 12 9 13 9 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4041 1.465 1.4344 1.0097 1.3206 1.4156 1.4267 1.4709 1.4155 1.416 1.0958 1.4046 1.0935 1.4179 1.0938 1.0956 1.111 1.1075 1.1075 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 3 2 6 6 7 1 1 6 4 4 5 4 4 9 5 5 9 7 7 8 3 3 4 1 1 1 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 20 10 7 10 10 6 8 8 5 12 12 9 13 13 9 14 14 8 15 15 4 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">117.4629 111.0382 116.0455 119.5943 118.4958 121.9098 115.0179 124.7061 120.276 120.3439 121.2973 118.3588 119.4365 119.0884 121.4751 118.9533 121.293 119.7538 121.396 119.6797 118.9242 121.1318 121.9139 116.9543 111.3345 111.334 105.1294 109.5543 109.6995 109.6981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0007|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">11 11 5 5 5 20 2 2 7 7 10 10 6 6 10 10 6 6 7 7 1 1 8 8 1 1 6 6 4 4 13 13 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 5 11 11 11 3 10 10 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">6 8 17 18 19 10 4 16 5 12 5 12 9 13 9 13 3 16 3 16 4 12 4 12 9 14 9 14 8 15 8 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-179.9826 0.01 61.2572 -61.3111 179.9741 0.031 -179.9513 0.0101 0.0035 179.9877 -179.9607 0.0235 -0.0084 179.998 179.9545 -0.039 -179.9412 0.0956 0.0955 -179.8677 179.999 0.0143 0.006 -179.9786 179.9972 -0.0016 -0.0105 179.9906 0.0039 -180.0003 179.9972 -0.0069 0.0056 -179.9903 -179.9955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.663819"
                                 y3="-1.144079"
                                 z3="-0.017189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.387988"
                                 y3="-0.559851"
                                 z3="-0.14859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.179836"
                                 y3="0.039597"
                                 z3="-0.107311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.768679"
                                 y3="-0.02355"
                                 z3="-0.060653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.636479"
                                 y3="-0.225515"
                                 z3="-0.014898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.36926"
                                 y3="-0.83804"
                                 z3="-0.05776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.634924"
                                 y3="1.377223"
                                 z3="-0.021279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.788525"
                                 y3="1.166203"
                                 z3="0.024637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.633655"
                                 y3="1.955676"
                                 z3="0.020745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.093438"
                                 y3="-0.679854"
                                 z3="-0.105979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.021133"
                                 y3="-0.641806"
                                 z3="0.025349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.307167"
                                 y3="-1.922673"
                                 z3="-0.087337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.525213"
                                 y3="2.007354"
                                 z3="-0.023701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.766196"
                                 y3="1.632641"
                                 z3="0.057535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.729482"
                                 y3="3.04195"
                                 z3="0.051126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.070112"
                                 y3="-1.780382"
                                 z3="-0.136862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.191623"
                                 y3="-0.084585"
                                 z3="0.950935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.230774"
                                 y3="-0.036933"
                                 z3="-0.861471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.604293"
                                 y3="-1.572103"
                                 z3="0.013478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.345317"
                                 y3="-1.576172"
                                 z3="-0.176675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/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">3.1544478 0.5095851 0.4399791</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13229 0.85939 0.94357 0.89160 0.97099 1.16800 1.31172 0.12990 0.38108 0.47826 1.13250 0.85917 0.96955 0.90783 1.05325 1.02175 1.32647 0.34060 0.24090 0.51704 1.16002 0.82996 0.92137 0.74981 0.81933 1.13888 0.86741 -0.01059 0.24144 0.25866 1.17437 0.81398 0.76134 0.38404 0.90184 0.93175 0.77794 -0.15652 -0.28763 0.20997 1.17444 0.81399 0.78032 0.27979 0.84588 0.89457 0.80959 -0.08887 -0.06002 0.19650 1.17429 0.81400 0.74626 0.57139 0.91247 0.94199 0.79453 0.12432 0.20928 0.25615 1.17432 0.81407 0.74898 0.55485 0.94714 0.91610 0.77559 0.13980 0.09555 0.22936 1.17428 0.81415 0.74733 0.50947 0.94590 0.90376 0.80974 0.12873 0.06751 0.28334 1.17439 0.81408 0.75505 0.52238 0.92237 0.94572 0.75073 -0.06808 0.14253 0.24209 1.17435 0.81404 0.76794 0.50120 0.88963 0.91769 0.80881 0.04831 0.21825 0.25012 1.17432 0.81428 0.75152 0.68060 0.71868 0.96074 0.97299 0.07606 0.20660 0.18336 0.51471 0.22957 0.51300 0.21185 0.51936 0.23119 0.51825 0.25384 0.51290 0.27772 0.51691 0.25920 0.51691 0.25921 0.51414 0.24183 0.47957 0.20503</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2234 -1.7450 0.0149</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6654</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.2045 -56.8025 -67.8835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8712 0.4181 0.6401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0924 4.4943 -6.5867 12.8712 0.4181 0.6401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.9244 -3.1948 8.2834 -23.4783 -41.0021 3.4335 -3.5746 -3.9361 2.0649 -1.8808</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2432.8969 -438.9403 -78.3936 131.4856 -23.9175 30.1090 -2.4061 -25.1716 -5.9399 -410.4159 -429.0287 -105.4200 5.2319 -4.3509 -3.2826</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.694438"
                                 y3="-1.188012"
                                 z3="-0.018154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.466726"
                                 y3="-0.64597"
                                 z3="-0.154712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.233866"
                                 y3="0.085826"
                                 z3="-0.111111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.803652"
                                 y3="-0.003008"
                                 z3="-0.061376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.638185"
                                 y3="-0.26292"
                                 z3="-0.016164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.343173"
                                 y3="-0.832859"
                                 z3="-0.058927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.647687"
                                 y3="1.414519"
                                 z3="-0.020502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.798233"
                                 y3="1.143363"
                                 z3="0.024703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.643399"
                                 y3="1.965983"
                                 z3="0.021792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.129559"
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                                 z3="-0.105646">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.058669"
                                 y3="-0.655888"
                                 z3="0.025477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.255794"
                                 y3="-1.924709"
                                 z3="-0.089511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.539216"
                                 y3="2.047725"
                                 z3="-0.022754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.790898"
                                 y3="1.601443"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.767795"
                                 y3="3.054067"
                                 z3="0.053262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 y3="-1.748776"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.233926"
                                 y3="-0.07171"
                                 z3="0.949921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.273192"
                                 y3="-0.024121"
                                 z3="-0.858512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.712175"
                                 y3="-1.540346"
                                 z3="0.016377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.297035"
                                 y3="-1.641125"
                                 z3="-0.174881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.182947 0.000000 6.064329 1.434354 0.000000 3.693607 3.720245 2.432345 0.000000 1.404091 6.118485 4.885439 2.456046 0.000000 2.378285 4.814481 3.693496 1.415580 1.415526 0.000000 4.235914 4.341507 2.908944 1.426667 2.835318 2.456418 0.000000 2.498065 6.517945 5.143816 2.844535 1.415951 2.455534 2.461319 0.000000 3.762451 5.741674 4.311129 2.444954 2.441116 2.816055 1.404565 1.417870 0.000000 4.855996 2.337694 1.320605 1.470948 3.787462 2.480808 2.533296 4.314991 3.806342 0.000000 1.464986 8.527304 7.331429 4.906726 2.452530 3.720665 5.141837 2.889096 4.305612 6.189642 0.000000 2.548489 4.893017 4.027461 2.194573 2.162852 1.095767 3.459983 3.435873 3.911535 2.710131 4.010609 0.000000 5.328587 3.980417 2.593972 2.179003 3.928740 3.441288 1.093517 3.458134 2.184599 2.751461 6.216765 4.359673 0.000000 2.792166 7.600612 6.214784 3.938192 2.193200 3.454114 3.444561 1.093775 2.178525 5.408748 2.589181 4.345379 4.353805 0.000000 4.659644 6.413558 4.985053 3.439229 3.429985 3.911660 2.167290 2.171038 1.095624 4.696176 4.959273 5.007068 2.518095 2.490600 0.000000 4.883345 2.561176 2.128310 2.208997 4.075726 2.662046 3.505977 4.900956 4.653586 1.111039 6.311279 2.417837 3.847745 5.977031 5.625499 0.000000 2.133851 8.789274 7.544436 5.138544 2.776284 4.090853 5.194299 2.874897 4.231489 6.475282 1.107509 4.509940 6.226337 2.382632 4.752741 6.693838 0.000000 2.133848 8.790233 7.544973 5.139087 2.776660 4.091264 5.194901 2.875502 4.232121 6.476059 1.107513 4.510331 6.226968 2.383278 4.753355 6.695142 1.809485 0.000000 2.048559 9.223958 8.111735 5.726587 3.329008 4.426554 6.120515 3.961492 5.371156 6.902011 1.099736 4.474179 7.208029 3.682919 6.055421 6.872204 1.804748 1.804737 0.000000 7.007893 1.009720 2.028979 3.860056 6.095201 4.711504 4.762199 6.704140 6.120277 2.389193 8.415974 4.562451 4.608288 7.797908 6.910092 2.144905 8.746744 8.748191 9.011803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0726081 0.4960091 0.4282621</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= 125 125 126 126 126 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3323 LenP2D= 11768.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 7.69D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 125 125 126 126 126 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-514.546693027318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.587227735416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040534708098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.666016841663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078789106248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.371041500793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294975340870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.672612110799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301570610005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706448659155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033836548356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706720013830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271354675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706820017078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100003247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706824646489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004629411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930699765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106053277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930686005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930837164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930879178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930895517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930896023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930896105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706930896110</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">-514.706930896</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.128133993259e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.321685150348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.343565982354e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   402653184 MDV=   368499011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499011 LenY=   368482186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.26816815e+00 -6.86540193e-01 5.87702195e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005155054 -0.009972134 -0.000150264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042795484 -0.025209722 -0.001588767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027666764 0.028881514 0.001378966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017042882 -0.010679787 -0.000667548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004727896 -0.010654770 -0.000382980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152719 0.006732779 0.000144125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006207289 0.013146820 0.000231008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006506592 -0.000436898 0.000135661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004609924 0.009825545 0.000177504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018840028 0.001660886 0.000424433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356443 -0.013579011 -0.000364043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421040 -0.005111821 -0.000118317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002653471 -0.000667370 -0.000077411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006448385 0.002301074 0.000197198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000216799 0.003239187 0.000081014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005492549 -0.006605357 -0.000272542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004851513 0.005662196 0.005466079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005085387 0.005937810 -0.004956079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007685444 0.003057274 0.000243643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001161651 0.002471785 0.000098320</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042795484</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010091231</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714991526202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006894136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015367933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715005175091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001719045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007542890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002367799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007586049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007598213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007601546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007601785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007601796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715007601803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-514.715007602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.122814603931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.306769430332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.271926757264e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   402653184 MDV=   368499011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499011 LenY=   368482186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.813221 -18.799127 -14.062850 -9.972768 -9.956933 -9.949703 -9.931646 -9.915127 -9.914449 -9.913698 -9.904724 -0.998850 -0.974614 -0.808229 -0.775316 -0.695125 -0.691467 -0.638298 -0.594542 -0.555617 -0.534372 -0.493780 -0.473445 -0.441418 -0.429473 -0.418780 -0.417907 -0.385982 -0.377086 -0.368596 -0.341513 -0.341014 -0.329319 -0.315540 -0.290268 -0.286674 -0.258515 -0.245212 -0.211645 -0.198111 -0.083638 -0.039239 0.001489 0.013837 0.036616 0.046474 0.085281 0.095761 0.101920 0.117281 0.137866 0.146559 0.160426 0.162527 0.171712 0.182830 0.216419 0.225206 0.227449 0.233907 0.240917 0.262869 0.274212 0.284645 0.298094 0.308008 0.323813 0.338673 0.340622 0.363247 0.369759 0.381442 0.395883 0.396294 0.405866 0.414733 0.420134 0.438329 0.443399 0.455884 0.480765 0.483816 0.513347 0.556907 0.559063 0.578816 0.609020 0.621309 0.641129 0.655927 0.661061 0.695122 0.733670 0.754032 0.778810 0.813470 0.821399 0.856167 0.904584 0.923391 0.956317 0.958142 0.986225 1.037345 1.038275 1.046626 1.064771 1.087623 1.122812 1.181620 1.206628 1.269857 1.322171 1.424807 1.462425 1.600420 1.772394 22.264556 22.504612 22.510087 22.542817 22.605759 22.647867 22.704026 22.770870 31.456042 41.430524 41.550050</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.118109 29.116561 22.048079 15.957013 15.958343 15.952781 15.955228 15.955708 15.954928 15.953598 15.954685 2.479125 2.538212 1.993940 1.788364 1.626939 1.781411 1.641013 1.712854 1.450987 1.768027 1.565795 1.284001 1.420470 1.448365 1.161616 1.446804 1.245980 1.419924 1.371506 1.263149 1.786638 1.447842 1.977752 1.596456 2.067734 1.453094 2.015196 1.759345 1.703158 1.762551 1.448597 1.753193 2.199907 1.866413 2.154784 1.216908 1.325551 1.698967 1.512369 1.210468 1.353469 1.567453 1.186029 1.773875 1.647331 1.102631 1.115982 1.228918 1.341097 1.622632 1.390116 1.342945 2.027952 1.367904 1.934854 1.312782 1.368530 1.781872 1.965078 1.440943 2.132883 1.557714 2.148816 1.747516 1.996857 2.402879 1.528105 1.938875 2.243368 1.497816 2.281419 1.827233 2.370548 2.085089 2.447762 2.923804 2.267892 2.026477 2.487853 3.063158 2.229558 2.348604 2.593670 2.774212 2.418581 2.928622 2.870766 2.734641 2.851627 2.949414 2.890811 2.726636 2.803816 2.496263 2.677223 2.965702 2.874826 2.761348 2.744389 2.677037 2.691954 3.098518 3.771673 2.947592 4.550115 5.387195 57.411757 57.397756 57.404839 57.405825 57.403986 57.389813 57.397259 57.381322 80.065248 105.852194 105.841693</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.122814603931D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT403.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T18:02:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.266804 -0.369073 0.023706 0.488923 0.353825 -0.544681 -0.395755 -0.384201 -0.201275 -0.390340 -0.539148 0.255719 0.275154 0.249447 0.227915 0.209383 0.223894 0.223878 0.244027 0.315406</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.94970 -9.93165 -9.91513 -9.91445 -9.91370 -9.90472 -0.99885 -0.97461 -0.80823 -0.77532 -0.69512 -0.69147 -0.63830 -0.59454 -0.55562 -0.53437 -0.49378 -0.47345 -0.44142 -0.42947 -0.41878 -0.41791 -0.38598 -0.37709 -0.36860 -0.34151 -0.34101 -0.32932 -0.31554 -0.29027 -0.28667 -0.25851 -0.24521 -0.21164 -0.19811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.08364 -0.03924 0.00149 0.01384 0.03662 0.04647 0.08528 0.09576 0.10192 0.11728 0.13787 0.14656 0.16043 0.16253 0.17171 0.18283 0.21642 0.22521 0.22745 0.23391 0.24092 0.26287 0.27421 0.28465 0.29809 0.30801 0.32381 0.33867 0.34062 0.36325 0.36976 0.38144 0.39588 0.39629 0.40587 0.41473 0.42013 0.43833 0.44340 0.45588 0.48077 0.48382 0.51335 0.55691 0.55906 0.57882 0.60902 0.62131 0.64113 0.65593 0.66106 0.69512 0.73367 0.75403 0.77881 0.81347 0.82140 0.85617 0.90458 0.92339 0.95632 0.95814 0.98622 1.03735 1.03827 1.04663 1.06477 1.08762 1.12281 1.18162 1.20663 1.26986 1.32217 1.42481 1.46243 1.60042 1.77239 22.26456 22.50461 22.51009 22.54282 22.60576 22.64787 22.70403 22.77087 31.45604 41.43052 41.55005</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.81322 -18.79913 -14.06285 -9.97277 -9.95693 -9.94970 -9.93165 -9.91513 -9.91445 -9.91370 -9.90472 -0.99885 -0.97461 -0.80823 -0.77532 -0.69512 -0.69147 -0.63830 -0.59454 -0.55562 -0.53437 -0.49378 -0.47345 -0.44142 -0.42947 -0.41878 -0.41791 -0.38598 -0.37709 -0.36860 -0.34151 -0.34101 -0.32932 -0.31554 -0.29027 -0.28667 -0.25851 -0.24521 -0.21164 -0.19811 -0.08364 -0.03924 0.00149 0.01384 0.03662 0.04647 0.08528 0.09576 0.10192 0.11728 0.13787 0.14656 0.16043 0.16253 0.17171 0.18283 0.21642 0.22521 0.22745 0.23391 0.24092 0.26287 0.27421 0.28465 0.29809 0.30801 0.32381 0.33867 0.34062 0.36325 0.36976 0.38144 0.39588 0.39629 0.40587 0.41473 0.42013 0.43833 0.44340 0.45588 0.48077 0.48382 0.51335 0.55691 0.55906 0.57882 0.60902 0.62131 0.64113 0.65593 0.66106 0.69512 0.73367 0.75403 0.77881 0.81347 0.82140 0.85617 0.90458 0.92339 0.95632 0.95814 0.98622 1.03735 1.03827 1.04663 1.06477 1.08762 1.12281 1.18162 1.20663 1.26986 1.32217 1.42481 1.46243 1.60042 1.77239 22.26456 22.50461 22.51009 22.54282 22.60576 22.64787 22.70403 22.77087 31.45604 41.43052 41.55005</array>
                        <matrix cols="128"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13233 0.85936 0.94546 0.90197 0.95804 1.15806 1.31243 0.14251 0.38157 0.48100 1.13260 0.85912 0.97428 0.92309 1.03809 0.99034 1.33383 0.37335 0.22664 0.53753 1.16024 0.82976 0.93214 0.81352 0.80785 1.08272 0.85908 0.01138 0.23569 0.26522 1.17438 0.81401 0.75992 0.39868 0.89546 0.92502 0.78026 -0.15921 -0.28347 0.21365 1.17447 0.81403 0.77767 0.30329 0.83983 0.88242 0.80643 -0.09272 -0.05574 0.19961 1.17432 0.81402 0.74592 0.58387 0.90445 0.93837 0.78878 0.11718 0.19869 0.25788 1.17435 0.81408 0.74985 0.56508 0.94344 0.90914 0.76789 0.13652 0.09449 0.23067 1.17432 0.81416 0.74781 0.52805 0.93897 0.89650 0.79808 0.12669 0.05672 0.28400 1.17442 0.81411 0.75490 0.53378 0.91387 0.94104 0.74849 -0.06086 0.14025 0.24408 1.17440 0.81401 0.77141 0.51190 0.89040 0.91423 0.79394 0.03512 0.21072 0.24979 1.17435 0.81432 0.74832 0.68765 0.72006 0.94999 0.96475 0.08030 0.20946 0.18725 0.51098 0.24076 0.51144 0.21518 0.51531 0.24021 0.51559 0.25788 0.50950 0.28726 0.51155 0.26601 0.51154 0.26600 0.51287 0.24116 0.48582 0.19298</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.272736 -0.388873 0.002396 0.481303 0.350714 -0.523474 -0.385518 -0.365308 -0.204074 -0.365919 -0.536458 0.248266 0.273375 0.244475 0.226527 0.203231 0.222440 0.222458 0.245976 0.321199</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56921584e+00 -5.89468471e-01 2.09815432e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9885 -1.4983 0.0533</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2610</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.7285 -56.6721 -68.3364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.5526 0.2535 0.6296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1495 5.9069 -5.7574 12.5526 0.2535 0.6296</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">124.2049 -2.1732 8.5343 -24.0320 -36.9957 4.6289 -2.5470 -3.6385 2.1265 -1.7882</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2591.3260 -445.5315 -79.3646 107.7412 -29.5868 37.5917 -2.3859 -26.6177 -6.1538 -423.3817 -445.5475 -107.3351 4.4488 -4.5556 -3.0462</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">-514.7150076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.495E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.959E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.111184,4.391658,-4.280474,9.3325266,0.1884893,0.4680718</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5692158 -0.5894685 0.0209815</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.69443778"
                        y3="-1.18801181"
                        z3="-0.01815379">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000247675 0.000236456 0.000000179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000342417 0.000143454 -0.000007167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000499045 -0.000494303 -0.000002705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000526828 0.000369636 0.000013485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000396270 -0.000140127 0.000006992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000327487 -0.000249933 -0.000015571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000139334 -0.000225337 -0.000011168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000059023 -0.000043636 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009740 0.000129074 0.000004634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000773081 0.000044301 0.000006294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000061820 0.000119532 0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000076399 0.000009405 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000054254 0.000085376 0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008425 -0.000022264 -0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000054157 0.000038788 0.000001576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000199116 0.000100760 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007366 -0.000054146 0.000013302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005390 -0.000053013 -0.000017824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000032537 -0.000015190 -0.000002993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000055372 0.000021167 0.000002015</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.46672593"
                        y3="-0.64597015"
                        z3="-0.15471211"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.23386568"
                        y3="0.08582623"
                        z3="-0.11111094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80365194"
                        y3="-0.0030084"
                        z3="-0.06137556"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63818466"
                        y3="-0.26291953"
                        z3="-0.01616447"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34317317"
                        y3="-0.83285908"
                        z3="-0.05892666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64768696"
                        y3="1.414519"
                        z3="-0.02050199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79823278"
                        y3="1.14336292"
                        z3="0.02470295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64339858"
                        y3="1.96598288"
                        z3="0.02179158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12955894"
                        y3="-0.63838027"
                        z3="-0.1056457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0586688"
                        y3="-0.65588827"
                        z3="0.02547689"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.25579383"
                        y3="-1.92470869"
                        z3="-0.08951111"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.53921648"
                        y3="2.04772525"
                        z3="-0.02275397"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.79089834"
                        y3="1.60144274"
                        z3="0.05819967"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.76779455"
                        y3="3.05406662"
                        z3="0.05326164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.15523515"
                        y3="-1.74877582"
                        z3="-0.13338186"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.23392579"
                        y3="-0.0717101"
                        z3="0.94992074"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.27319208"
                        y3="-0.0241215"
                        z3="-0.85851208"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.7121749"
                        y3="-1.54034606"
                        z3="0.01637732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.29703517"
                        y3="-1.641125"
                        z3="-0.17488054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.69444"
                        y3="-1.18801"
                        z3="-0.01815"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.46673"
                        y3="-0.64597"
                        z3="-0.15471"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.23387"
                        y3="0.08583"
                        z3="-0.11111"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80365"
                        y3="-0.00301"
                        z3="-0.06138"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63819"
                        y3="-0.26292"
                        z3="-0.01616"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34317"
                        y3="-0.83286"
                        z3="-0.05893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64769"
                        y3="1.41452"
                        z3="-0.0205"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79823"
                        y3="1.14336"
                        z3="0.0247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6434"
                        y3="1.96598"
                        z3="0.02179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12956"
                        y3="-0.63838"
                        z3="-0.10565"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.05867"
                        y3="-0.65589"
                        z3="0.02548"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.25579"
                        y3="-1.92471"
                        z3="-0.08951"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.53922"
                        y3="2.04772"
                        z3="-0.02275"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.7909"
                        y3="1.60144"
                        z3="0.0582"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7678"
                        y3="3.05407"
                        z3="0.05326"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.15524"
                        y3="-1.74878"
                        z3="-0.13338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.23393"
                        y3="-0.07171"
                        z3="0.94992"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.27319"
                        y3="-0.02412"
                        z3="-0.85851"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.71218"
                        y3="-1.54035"
                        z3="0.01638"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.29704"
                        y3="-1.64113"
                        z3="-0.17488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/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-17842.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=000293577-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293577</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000772 0.000195 0.005527 0.001623</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.540822e-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">552.5802659318</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.694438"
                                 y3="-1.188012"
                                 z3="-0.018154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.466726"
                                 y3="-0.64597"
                                 z3="-0.154712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.233866"
                                 y3="0.085826"
                                 z3="-0.111111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.803652"
                                 y3="-0.003008"
                                 z3="-0.061376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.638185"
                                 y3="-0.26292"
                                 z3="-0.016164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.343173"
                                 y3="-0.832859"
                                 z3="-0.058927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.647687"
                                 y3="1.414519"
                                 z3="-0.020502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.798233"
                                 y3="1.143363"
                                 z3="0.024703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.643399"
                                 y3="1.965983"
                                 z3="0.021792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.129559"
                                 y3="-0.63838"
                                 z3="-0.105646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.058669"
                                 y3="-0.655888"
                                 z3="0.025477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.255794"
                                 y3="-1.924709"
                                 z3="-0.089511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.539216"
                                 y3="2.047725"
                                 z3="-0.022754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.790898"
                                 y3="1.601443"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.767795"
                                 y3="3.054067"
                                 z3="0.053262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.155235"
                                 y3="-1.748776"
                                 z3="-0.133382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.233926"
                                 y3="-0.07171"
                                 z3="0.949921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.273192"
                                 y3="-0.024121"
                                 z3="-0.858512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.712175"
                                 y3="-1.540346"
                                 z3="0.016377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.297035"
                                 y3="-1.641125"
                                 z3="-0.174881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.182947 0.000000 6.064330 1.434354 0.000000 3.693607 3.720245 2.432346 0.000000 1.404090 6.118485 4.885440 2.456047 0.000000 2.378286 4.814481 3.693496 1.415580 1.415526 0.000000 4.235915 4.341507 2.908944 1.426667 2.835319 2.456418 0.000000 2.498065 6.517946 5.143817 2.844535 1.415951 2.455534 2.461320 0.000000 3.762451 5.741675 4.311129 2.444954 2.441116 2.816055 1.404566 1.417869 0.000000 4.855996 2.337694 1.320605 1.470948 3.787462 2.480808 2.533296 4.314991 3.806342 0.000000 1.464987 8.527305 7.331430 4.906726 2.452529 3.720666 5.141837 2.889096 4.305611 6.189642 0.000000 2.548490 4.893017 4.027461 2.194573 2.162852 1.095768 3.459983 3.435874 3.911536 2.710131 4.010609 0.000000 5.328587 3.980417 2.593972 2.179002 3.928740 3.441288 1.093517 3.458134 2.184599 2.751461 6.216765 4.359673 0.000000 2.792166 7.600612 6.214784 3.938191 2.193200 3.454114 3.444561 1.093775 2.178524 5.408748 2.589181 4.345379 4.353804 0.000000 4.659645 6.413559 4.985054 3.439229 3.429986 3.911660 2.167290 2.171038 1.095624 4.696177 4.959273 5.007069 2.518095 2.490600 0.000000 4.883345 2.561177 2.128310 2.208997 4.075726 2.662046 3.505977 4.900956 4.653586 1.111039 6.311279 2.417837 3.847745 5.977031 5.625499 0.000000 2.133852 8.789274 7.544437 5.138544 2.776284 4.090853 5.194299 2.874897 4.231489 6.475282 1.107509 4.509940 6.226337 2.382632 4.752741 6.693839 0.000000 2.133848 8.790233 7.544973 5.139087 2.776659 4.091264 5.194901 2.875502 4.232121 6.476059 1.107514 4.510331 6.226967 2.383278 4.753355 6.695142 1.809485 0.000000 2.048559 9.223958 8.111736 5.726587 3.329007 4.426555 6.120515 3.961492 5.371155 6.902011 1.099736 4.474179 7.208028 3.682919 6.055421 6.872204 1.804749 1.804737 0.000000 7.007893 1.009720 2.028979 3.860056 6.095201 4.711504 4.762198 6.704140 6.120277 2.389193 8.415974 4.562451 4.608288 7.797908 6.910093 2.144905 8.746744 8.748191 9.011803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.662997"
                                 y3="-1.194071"
                                 z3="-0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.494099"
                                 y3="-0.585222"
                                 z3="0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.253837"
                                 y3="0.135276"
                                 z3="-0.001066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.824047"
                                 y3="0.023822"
                                 z3="-0.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.615676"
                                 y3="-0.258876"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.314802"
                                 y3="-0.816946"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.654068"
                                 y3="1.440326"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.789632"
                                 y3="1.146348"
                                 z3="0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.642699"
                                 y3="1.979954"
                                 z3="0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.156448"
                                 y3="-0.59939"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.032738"
                                 y3="-0.674462"
                                 z3="0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.21664"
                                 y3="-1.908308"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.539515"
                                 y3="2.082014"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.787003"
                                 y3="1.59534"
                                 z3="0.000767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.777852"
                                 y3="3.06721"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.193036"
                                 y3="-1.709825"
                                 z3="0.001947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.233194"
                                 y3="-0.068178"
                                 z3="0.905299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.234129"
                                 y3="-0.068059"
                                 z3="-0.904186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.677647"
                                 y3="-1.565254"
                                 z3="0.000676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.33414"
                                 y3="-1.582189"
                                 z3="0.003019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0726079 0.4960091 0.4282621</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= 3570 NPrTT= 18403 LenC2= 3323 LenP2D= 11768.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 7.69D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-514.565102084655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.593894066601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028791981946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.673814455802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079920389201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.413130235812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260684219990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.688036654314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274906418502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714440585135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026403930821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714898698621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458113486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714920357669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021659047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714924649570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004291901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.714926015794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001366224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006511200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080495406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006594462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006572017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006709472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006712857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006713264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006713331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.715006713329</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">-514.715006713</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.122814679894e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.306769383720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.271926430861e+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=35227666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69490 IEndB=       69490 NGot=   402653184 MDV=   368498799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368498799 LenY=   368481974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652852 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=35164205.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 5.27D+02 1.72D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.82D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 7.23D-01 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 3.81D-04 3.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 3.05D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 3.35D-12 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 1.03D-15 4.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 293 with 63 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 110.58 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">182.113 4.926 104.663 -0.005 -0.012 44.967</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.070 -6.611 218.519 0.020 -0.013 65.703</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">PT497S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T18:04:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.81322 -18.79913 -14.06285 -9.97277 -9.95693 -9.94970 -9.93165 -9.91513 -9.91445 -9.91370 -9.90472 -0.99885 -0.97461 -0.80823 -0.77532 -0.69512 -0.69147 -0.63830 -0.59454 -0.55562 -0.53437 -0.49378 -0.47345 -0.44142 -0.42947 -0.41878 -0.41791 -0.38598 -0.37709 -0.36860 -0.34151 -0.34101 -0.32932 -0.31554 -0.29027 -0.28667 -0.25852 -0.24521 -0.21165 -0.19811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.08364 -0.03924 0.00149 0.01384 0.03662 0.04647 0.08528 0.09576 0.10192 0.11728 0.13787 0.14656 0.16043 0.16253 0.17171 0.18283 0.21641 0.22521 0.22745 0.23391 0.24091 0.26287 0.27421 0.28465 0.29809 0.30801 0.32381 0.33867 0.34062 0.36325 0.36976 0.38144 0.39588 0.39630 0.40587 0.41475 0.42014 0.43832 0.44340 0.45589 0.48076 0.48381 0.51335 0.55691 0.55906 0.57881 0.60902 0.62131 0.64113 0.65593 0.66106 0.69511 0.73367 0.75403 0.77881 0.81347 0.82140 0.85617 0.90458 0.92339 0.95632 0.95814 0.98622 1.03734 1.03828 1.04662 1.06478 1.08762 1.12281 1.18161 1.20663 1.26986 1.32217 1.42481 1.46243 1.60042 1.77240 22.26456 22.50461 22.51009 22.54282 22.60576 22.64787 22.70403 22.77087 31.45604 41.43052 41.55005</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.272737 -0.388873 0.002396 0.481295 0.350704 -0.523473 -0.385508 -0.365312 -0.204076 -0.365921 -0.536446 0.248266 0.273376 0.244480 0.226528 0.203233 0.222436 0.222456 0.245975 0.321201</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.272737 -0.067671 0.002396 0.481295 0.350704 -0.275207 -0.112132 -0.120832 0.022452 -0.162688 0.154421</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56374324e+00 -6.04154750e-01 3.23780325e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82113138e+02 4.92572166e+00 1.04662812e+02 -4.53551290e-03 -1.20143640e-02 4.49668779e+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">-5.9071 -4.2451 -0.0005 -0.0004 0.0005 10.8272 66.2339 113.5947 119.1363</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">66.2263 113.5864 119.1361 153.9034 205.0748 242.5275 265.8259 307.2906 320.6291 394.5904 450.4689 463.0045 474.4310 550.0753 598.7650 644.8480 694.6566 759.6092 793.7886 875.9200 891.1320 906.8076 908.4749 932.0844 980.4037 982.9800 1015.0146 1090.5139 1112.6384 1151.0694 1163.4551 1190.5879 1257.0732 1279.9041 1305.3885 1384.9982 1397.4676 1422.3068 1440.0075 1468.0113 1474.2347 1480.8601 1543.7902 1588.1310 1618.6672 2960.4752 2965.8448 3048.0349 3126.9579 3137.8342 3145.0720 3164.3980 3176.9171 3273.9502</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">4.0035 3.7289 5.5103 2.7609 1.7686 3.5343 1.6487 4.4098 6.4186 4.8517 2.4177 1.3944 5.2348 4.6323 4.3007 6.4373 1.9360 6.1669 1.4865 1.5122 1.3891 9.3561 4.1061 1.5816 6.0065 1.3263 3.8783 1.6040 1.2601 1.4179 1.3647 1.2921 1.9832 1.6181 1.3434 1.8755 4.3629 2.4652 1.3442 1.0498 1.0671 2.6069 5.3878 6.1605 6.4363 1.0330 1.0871 1.1039 1.0993 1.0874 1.0917 1.0923 1.0978 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0103 0.0283 0.0461 0.0385 0.0438 0.1225 0.0686 0.2453 0.3888 0.4451 0.2891 0.1761 0.6942 0.8258 0.9085 1.5771 0.5504 2.0965 0.5519 0.6836 0.6499 4.5329 1.9967 0.8096 3.4016 0.7551 2.3542 1.1239 0.9191 1.1068 1.0884 1.0791 1.8465 1.5618 1.3488 2.1197 5.0200 2.9382 1.6422 1.3329 1.3665 3.3683 7.5655 9.1545 9.9358 5.3344 5.6341 6.0427 6.3333 6.3079 6.3624 6.4443 6.5278 6.7274</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.1168 26.6233 10.1471 42.1685 0.2751 6.6956 0.2308 0.2921 4.2624 19.8201 1.6240 100.2517 4.7665 7.0049 0.9827 5.3706 33.5324 40.1754 45.6450 8.3530 0.4143 166.5602 10.1664 53.0268 0.4827 1.9469 42.5466 9.1941 0.2150 12.1284 43.8107 14.9668 121.7545 19.9974 2.4284 26.5902 34.4943 57.1308 10.3806 13.6437 27.9032 37.8234 11.2535 57.8980 55.4589 66.9513 49.8142 48.8656 25.4292 10.4254 3.9993 8.6879 7.8241 15.4029</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.31 -0.22 -0.09 0.41 0.22 0.09 0.41 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 0.28 0.00 0.00 0.04 0.00 0.00 -0.46 0.25 0.08 -0.30 -0.25 -0.08 -0.30 0.00 0.00 -0.28 0.00 0.00 -0.20 0.12 0.05 0.00 -0.06 0.34 0.00 0.09 0.06 0.00 0.01 -0.20 0.00 0.02 -0.06 0.00 0.05 -0.15 0.00 -0.06 -0.19 0.00 -0.07 -0.05 0.00 -0.11 -0.11 0.00 -0.03 -0.12 0.00 0.06 0.23 0.00 0.11 -0.15 0.00 -0.11 -0.25 0.00 -0.09 0.01 0.00 -0.17 -0.10 0.00 -0.17 -0.12 0.00 -0.02 0.26 0.00 -0.02 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                        id="a18"
                        x3="4.273192"
                        y3="-0.024121"
                        z3="-0.858512"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.712175"
                        y3="-1.540346"
                        z3="0.016377"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.297035"
                        y3="-1.641125"
                        z3="-0.174881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NO2/c1-11-8-4-2-3-7(5-8)6-9-10/h2-6,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:20OON2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s1;s4s5;s4;s5;s7s8;s3s4;s1;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
