<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103688</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.6554" y3="1.9532" z3="0.0814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9309"
                        y3="-0.6245"
                        z3="-0.0442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4673"
                        y3="1.5586"
                        z3="-0.5763"/>
                  <atom elementType="C" id="a4" x3="0.2734" y3="0.6641" z3="0.5638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2069"
                        y3="0.8160"
                        z3="-0.5948"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1388"
                        y3="0.2519"
                        z3="0.3251"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6545"
                        y3="0.6586"
                        z3="-0.4136"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1849"
                        y3="1.0854"
                        z3="0.7207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4143"
                        y3="-0.9676"
                        z3="-0.2937"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5067"
                        y3="0.6994"
                        z3="0.4974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7361"
                        y3="-1.3534"
                        z3="-0.5171"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7822"
                        y3="-0.5200"
                        z3="-0.1215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3154"
                        y3="-0.9190"
                        z3="0.1669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.1956"
                        y3="-0.9308"
                        z3="-0.3625"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4548"
                        y3="-2.3718"
                        z3="0.5684"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7047"
                        y3="0.3614"
                        z3="1.5136"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8421"
                        y3="0.6328"
                        z3="-1.5988"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9831"
                        y3="2.0369"
                        z3="1.2055"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6079"
                        y3="-1.6269"
                        z3="-0.6040"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3132"
                        y3="1.3581"
                        z3="0.8086"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9378"
                        y3="-2.3050"
                        z3="-1.0017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.8730"
                        y3="-0.7354"
                        z3="-0.7583"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7083"
                        y3="-0.2758"
                        z3="0.9621"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.2995"
                        y3="-2.0210"
                        z3="-0.3415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.8603"
                        y3="-0.5311"
                        z3="0.4109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5320"
                        y3="-0.5653"
                        z3="-1.3377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.5033"
                        y3="-2.6318"
                        z3="0.7384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.8872"
                        y3="-2.5750"
                        z3="1.4825"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0495"
                        y3="-3.0272"
                        z3="-0.2095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/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-26020.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=000103688.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 5 7 13 7 5 6 16 7 17 8 9 10 18 11 19 12 20 12 21 14 15 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4284 1.4334 1.3635 1.4311 1.2236 1.4956 1.4904 1.0862 1.4674 1.0838 1.3948 1.395 1.395 1.0868 1.395 1.0869 1.3949 1.0868 1.3948 1.0868 1.4915 1.5137 1.0957 1.0956 1.0953 1.0953 1.0944 1.0936 1.095 1.095</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 6 16 6 16 16 7 17 7 17 17 8 9 9 3 5 5 10 18 18 11 19 19 12 20 20 12 21 21 11 14 14 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.4492 116.6738 116.1437 119.6989 117.2496 116.0549 113.9799 116.2065 120.6104 119.3646 115.3608 119.9968 119.9976 120.0056 126.4083 109.5345 124.0571 119.9924 120.6928 119.3147 119.9967 120.6917 119.3114 120.0025 119.3141 120.6833 120.0004 119.3041 120.6955 120.0024 119.9747 120.0228 109.0092 109.4676 109.4615 109.7502 109.7492 109.3889 111.1573 111.1296 110.0768 106.9838 108.6825 108.7095 110.9606 110.597 110.6068 108.8508 108.8463 106.8652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 13 7 7 7 6 6 16 16 1 1 5 5 16 16 1 1 4 4 17 17 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 10 10 10 11 11 11 2 2 2 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 5 15 22 23 7 17 7 17 8 9 8 9 8 9 2 3 2 3 2 3 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 14 11 14 10 14 10 14 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-0.0085 179.9716 -179.9938 -59.9368 59.9542 -154.1205 0.5587 -4.5188 150.1604 -52.8489 127.1642 -120.2896 59.7235 89.7595 -90.2274 130.6422 -49.3772 64.5008 -115.5185 -91.138 88.8427 -179.9909 -0.1118 -0.004 179.8751 179.9994 0.156 0.0125 -179.8309 -0.0023 -179.8982 -179.8831 0.2209 -0.0147 179.8901 179.831 -0.2643 0.0002 -179.873 179.8947 0.0214 0.0083 179.8815 -179.8951 -0.0219 -150.047 -31.0111 89.4789 30.0798 149.1157 -90.3943 -179.9863 -59.0828 59.1092 60.1313 -178.9652 -60.7732 -60.1121 60.7914 178.9835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6210 LenP2D= 20489.</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= 178 RedAO= T EigKep= 7.67D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 21 out of a maximum of 150</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="81">0.00197 0.00266 0.00585 0.00752 0.01270 0.01563 0.01631 0.01934 0.02139 0.02152 0.02158 0.02170 0.02176 0.02205 0.02346 0.02797 0.03066 0.03777 0.04113 0.05100 0.05537 0.05680 0.05821 0.07120 0.07290 0.10235 0.11138 0.12727 0.13528 0.14829 0.15784 0.15886 0.15996 0.16001 0.16004 0.16008 0.16018 0.16075 0.16087 0.16233 0.16966 0.20190 0.22000 0.22104 0.22402 0.23315 0.23507 0.24337 0.24750 0.24986 0.25824 0.26904 0.30778 0.31253 0.32761 0.33449 0.33834 0.33999 0.34173 0.34208 0.34229 0.34247 0.34310 0.34425 0.34619 0.35001 0.35160 0.35187 0.35201 0.35227 0.35566 0.35851 0.40909 0.42159 0.42736 0.45038 0.46587 0.46672 0.49035 0.50649 0.91602</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.05979526D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00131382 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.85781 2.84866 2.63305 2.83198 2.36602 2.85981 2.81864 2.07628 2.83894 2.07013 2.67991 2.67719 2.66239 2.07134 2.66755 2.07336 2.68495 2.07288 2.67987 2.07249 2.86967 2.88059 2.08786 2.08838 2.08622 2.08710 2.09299 2.08858 2.08499 2.08480 2.02388 2.05604 1.95970 2.12834 2.00868 2.04188 2.01836 2.00100 2.07639 2.08163 2.02419 2.12077 2.08822 2.07419 2.16825 1.91602 2.19880 2.10038 2.08058 2.10146 2.10333 2.08954 2.09031 2.11625 2.08616 2.08074 2.11279 2.08624 2.08413 2.05927 2.11029 2.11359 1.86371 1.88462 1.88796 1.96778 1.96810 1.88840 1.94718 1.94628 1.93728 1.88600 1.87293 1.87065 1.91475 1.93726 1.93643 1.89082 1.89066 1.89268 -0.00213 -3.12808 3.12902 -1.03364 1.00627 -2.61037 0.04517 0.04158 2.69712 0.42820 -2.71328 -0.79348 2.34823 2.84649 -0.29499 -2.35531 0.80226 2.73244 -0.39317 0.06131 -3.06430 3.13052 -0.05272 -0.01118 3.08876 -3.12585 0.01953 0.01585 -3.12195 -0.00418 3.12946 -3.10362 0.03001 -0.00526 -3.13923 3.13254 -0.00143 0.01466 -3.11766 -3.11901 0.03186 -0.00994 3.12236 3.12404 -0.02685 -2.71224 -0.60148 1.48299 0.43891 2.54967 -1.64904 3.13967 -1.05443 1.05130 1.07270 -3.12139 -1.01566 -1.07228 1.01681 3.12253</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00004 -0.00005 0.00010 0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 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 0.00000 -0.00001 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00006 -0.00002 0.00001 0.00008 -0.00006 0.00002 -0.00010 -0.00002 -0.00008 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00003 -0.00006 -0.00012 0.00001 0.00010 -0.00004 -0.00004 0.00009 -0.00004 0.00000 -0.00006 0.00003 0.00003 0.00000 0.00015 -0.00014 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00008 -0.00001 -0.00002 0.00003 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00027 0.00013 0.00000 -0.00006 -0.00003 0.00000 0.00010 0.00001 0.00011 -0.00037 -0.00054 -0.00032 -0.00048 -0.00030 -0.00047 0.00080 0.00066 0.00076 0.00062 0.00067 0.00053 -0.00014 -0.00031 0.00002 -0.00014 0.00015 0.00019 -0.00001 0.00003 -0.00001 -0.00008 0.00016 0.00010 -0.00002 0.00004 -0.00006 0.00000 -0.00002 -0.00008 0.00004 -0.00002 0.00004 0.00010 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00006 -0.00010 -0.00007 -0.00007 -0.00004 -0.00008 0.00004 0.00006 0.00002 -0.00007 -0.00004 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">-0.00003 -0.00032 0.00029 0.00016 -0.00002 0.00006 -0.00003 -0.00001 -0.00008 0.00004 0.00006 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00023 0.00008 0.00001 0.00000 0.00012 -0.00008 0.00028 0.00005 0.00023 -0.00022 -0.00018 0.00009 -0.00004 -0.00005 -0.00001 -0.00009 0.00009 0.00003 0.00005 -0.00008 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00006 0.00000 0.00006 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00008 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00011 0.00074 0.00074 0.00073 0.00030 -0.00015 0.00036 -0.00009 0.00183 0.00187 0.00196 0.00200 0.00184 0.00188 -0.00069 -0.00063 -0.00092 -0.00086 -0.00047 -0.00041 -0.00002 -0.00001 -0.00006 -0.00004 0.00001 0.00011 0.00004 0.00014 0.00001 0.00010 -0.00001 0.00008 0.00001 -0.00005 -0.00009 -0.00015 0.00004 -0.00004 -0.00005 -0.00013 -0.00006 0.00003 0.00001 0.00009 -0.00090 -0.00094 -0.00094 -0.00099 -0.00102 -0.00103 0.00002 0.00005 0.00006 0.00000 0.00002 0.00003 -0.00005 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00002 -0.00035 0.00030 0.00025 -0.00008 0.00008 -0.00013 -0.00004 -0.00016 0.00005 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00032 0.00011 -0.00005 -0.00012 0.00013 0.00001 0.00025 0.00001 0.00031 -0.00026 -0.00019 0.00004 -0.00001 -0.00003 -0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00008 -0.00001 0.00008 0.00007 -0.00002 -0.00001 0.00005 -0.00005 0.00003 0.00000 0.00002 0.00009 -0.00001 -0.00002 -0.00002 -0.00007 0.00032 0.00025 0.00074 0.00068 0.00070 0.00030 -0.00005 0.00037 0.00002 0.00146 0.00133 0.00165 0.00151 0.00154 0.00141 0.00010 0.00003 -0.00016 -0.00024 0.00020 0.00012 -0.00016 -0.00031 -0.00003 -0.00018 0.00016 0.00030 0.00003 0.00017 0.00000 0.00003 0.00016 0.00018 -0.00001 -0.00002 -0.00015 -0.00015 0.00002 -0.00012 0.00000 -0.00014 -0.00002 0.00012 -0.00001 0.00013 -0.00090 -0.00097 -0.00095 -0.00104 -0.00112 -0.00110 -0.00004 0.00001 -0.00003 0.00004 0.00009 0.00005 -0.00012 -0.00007 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.85783 2.84831 2.63335 2.83223 2.36594 2.85989 2.81851 2.07624 2.83878 2.07019 2.67995 2.67719 2.66235 2.07136 2.66755 2.07335 2.68495 2.07287 2.67986 2.07248 2.86968 2.88052 2.08784 2.08835 2.08622 2.08710 2.09299 2.08858 2.08500 2.08481 2.02356 2.05615 1.95965 2.12822 2.00881 2.04190 2.01861 2.00101 2.07670 2.08137 2.02400 2.12081 2.08821 2.07416 2.16824 1.91608 2.19875 2.10040 2.08060 2.10142 2.10335 2.08952 2.09031 2.11623 2.08617 2.08075 2.11277 2.08628 2.08411 2.05930 2.11029 2.11357 1.86367 1.88458 1.88788 1.96777 1.96819 1.88847 1.94717 1.94627 1.93733 1.88595 1.87295 1.87065 1.91477 1.93735 1.93642 1.89080 1.89064 1.89261 -0.00181 -3.12784 3.12976 -1.03295 1.00697 -2.61008 0.04512 0.04195 2.69714 0.42966 -2.71195 -0.79183 2.34974 2.84803 -0.29358 -2.35520 0.80229 2.73228 -0.39341 0.06151 -3.06418 3.13036 -0.05303 -0.01122 3.08858 -3.12569 0.01983 0.01589 -3.12178 -0.00417 3.12949 -3.10347 0.03019 -0.00527 -3.13925 3.13239 -0.00158 0.01467 -3.11778 -3.11901 0.03172 -0.00995 3.12249 3.12403 -0.02672 -2.71314 -0.60246 1.48204 0.43787 2.54855 -1.65014 3.13962 -1.05442 1.05127 1.07274 -3.12130 -1.01561 -1.07240 1.01674 3.12243</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">0.000102 0.000014 0.004554 0.001314</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.209016e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 5 7 13 7 5 6 16 7 17 8 9 10 18 11 19 12 20 12 21 14 15 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.5123 1.5074 1.3933 1.4986 1.252 1.5133 1.4916 1.0987 1.5023 1.0955 1.4181 1.4167 1.4089 1.0961 1.4116 1.0972 1.4208 1.0969 1.4181 1.0967 1.5186 1.5243 1.1048 1.1051 1.104 1.1044 1.1076 1.1052 1.1033 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 6 16 6 16 16 7 17 7 17 17 8 9 9 3 5 5 10 18 18 11 19 19 12 20 20 12 21 21 11 14 14 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.9598 117.8026 112.2824 121.9447 115.0887 116.9912 115.6437 114.6488 118.9683 119.2687 115.9773 121.5112 119.6464 118.8423 124.2316 109.7799 125.9819 120.343 119.2085 120.4051 120.5117 119.7221 119.7659 121.2522 119.5284 119.2178 121.0542 119.5327 119.4117 117.9873 120.9108 121.0997 106.7825 107.9807 108.1719 112.7457 112.764 108.1974 111.5655 111.5136 110.998 108.0599 107.3108 107.1804 109.7069 110.997 110.9494 108.336 108.3268 108.4425</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 13 7 7 7 6 6 16 16 1 1 5 5 16 16 1 1 4 4 17 17 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 10 10 10 11 11 11 2 2 2 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 5 15 22 23 7 17 7 17 8 9 8 9 8 9 2 3 2 3 2 3 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 14 11 14 10 14 10 14 24 25 26 24 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.1222 -179.226 179.2799 -59.2229 57.6549 -149.5634 2.5878 2.3825 154.5337 24.5341 -155.4595 -45.463 134.5434 163.0918 -16.9018 -134.9493 45.9663 156.5574 -22.527 3.5131 -175.5713 179.3655 -3.0206 -0.6408 176.973 -179.0981 1.1192 0.9082 -178.8746 -0.2393 179.3048 -177.8244 1.7197 -0.3014 -179.8645 179.4812 -0.0819 0.8397 -178.629 -178.7059 1.8255 -0.5694 178.8982 178.9942 -1.5382 -155.4 -34.4625 84.9691 25.148 146.0855 -94.4829 179.8896 -60.4141 60.2349 61.4614 -178.8423 -58.1933 -61.4373 58.2589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.6554" y3="1.9532" z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9309"
                                 y3="-0.6245"
                                 z3="-0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.4673"
                                 y3="1.5586"
                                 z3="-0.5763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.2734" y3="0.6641" z3="0.5638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2069"
                                 y3="0.8160"
                                 z3="-0.5948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1388"
                                 y3="0.2519"
                                 z3="0.3251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6545"
                                 y3="0.6586"
                                 z3="-0.4136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1849"
                                 y3="1.0854"
                                 z3="0.7207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4143"
                                 y3="-0.9676"
                                 z3="-0.2937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5067"
                                 y3="0.6994"
                                 z3="0.4974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7361"
                                 y3="-1.3534"
                                 z3="-0.5171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7822"
                                 y3="-0.5200"
                                 z3="-0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.3154"
                                 y3="-0.9190"
                                 z3="0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.1956"
                                 y3="-0.9308"
                                 z3="-0.3625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4548"
                                 y3="-2.3718"
                                 z3="0.5684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7047"
                                 y3="0.3614"
                                 z3="1.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.8421"
                                 y3="0.6328"
                                 z3="-1.5988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9831"
                                 y3="2.0369"
                                 z3="1.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.6079"
                                 y3="-1.6269"
                                 z3="-0.6040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.3132"
                                 y3="1.3581"
                                 z3="0.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9378"
                                 y3="-2.3050"
                                 z3="-1.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.8730"
                                 y3="-0.7354"
                                 z3="-0.7583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7083"
                                 y3="-0.2758"
                                 z3="0.9621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.2995"
                                 y3="-2.0210"
                                 z3="-0.3415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.8603"
                                 y3="-0.5311"
                                 z3="0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.5320"
                                 y3="-0.5653"
                                 z3="-1.3377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.5033"
                                 y3="-2.6318"
                                 z3="0.7384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.8872"
                                 y3="-2.5750"
                                 z3="1.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0495"
                                 y3="-3.0272"
                                 z3="-0.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3895530 0.2509334 0.2220807</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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                             dictRef="g:totaloccup"
                             rows="178">1.13260 0.85901 0.97151 0.95092 1.23363 0.99409 1.14124 0.39016 0.25350 0.30205 1.13234 0.85930 0.95136 0.87159 1.10102 1.11367 1.23696 0.26635 0.26022 0.43599 1.13251 0.85916 0.97870 0.84407 1.21680 1.15215 1.02014 0.32104 0.30999 0.36039 1.17428 0.81395 0.76152 0.56683 0.92545 0.76168 0.93036 0.09101 0.07828 0.14084 1.17420 0.81397 0.76235 0.53001 0.90155 0.80346 0.94153 0.08249 0.06220 0.12405 1.17431 0.81396 0.75593 0.37285 0.90407 0.90498 0.82004 -0.16024 -0.13970 0.12009 1.17450 0.81390 0.80995 0.18932 0.94074 0.80934 0.74872 0.04716 0.09044 0.16943 1.17436 0.81400 0.75334 0.53860 0.92541 0.91208 0.79411 0.04630 0.20434 0.23571 1.17435 0.81398 0.75187 0.53711 0.94229 0.89729 0.79470 0.15303 0.13194 0.21797 1.17435 0.81402 0.75227 0.52937 0.93611 0.89688 0.80242 0.16169 0.11669 0.20915 1.17435 0.81402 0.75129 0.53340 0.92494 0.90700 0.80446 0.05551 0.20624 0.23529 1.17438 0.81401 0.76109 0.35166 0.91652 0.89378 0.79017 -0.14190 -0.14361 0.12142 1.17432 0.81426 0.74950 0.57423 0.71313 0.93361 0.97760 0.03816 0.06889 0.18135 1.17415 0.81429 0.72573 0.71537 0.89007 0.93277 0.93301 0.15460 0.23573 0.23424 1.17418 0.81434 0.72679 0.67280 0.93447 0.87044 0.93385 0.21502 0.12136 0.21919 0.51995 0.23009 0.51689 0.21921 0.51856 0.22662 0.51999 0.22987 0.52034 0.23891 0.52068 0.23968 0.51743 0.25595 0.51739 0.25376 0.51399 0.26172 0.51384 0.26055 0.51172 0.24931 0.51154 0.27034 0.51255 0.25833 0.51266 0.25868</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8954 -4.1184 0.3762</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.1054 -93.9709 -85.6635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.1485 3.0293 3.9640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4745 -9.3910 -1.0835 -12.1485 3.0293 3.9640</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.7625 -6.7399 -3.9185 -22.0087 -43.5374 12.2805 8.8231 8.9586 1.6858 -5.1295</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4810.5143 -924.7909 -233.9932 -177.3910 32.5958 1.5719 17.3188 -21.1408 -6.4994 -1033.6316 -915.4625 -185.4153 37.3694 1.8679 7.1680</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.6702"
                                 y3="1.757318"
                                 z3="0.35086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.305735"
                                 y3="-0.590019"
                                 z3="-0.373305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.945456"
                                 y3="0.29326"
                                 z3="1.762528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03001"
                                 y3="0.559795"
                                 z3="1.016522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.182258"
                                 y3="0.370981"
                                 z3="0.053772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.374226"
                                 y3="0.223902"
                                 z3="0.642287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.543381"
                                 y3="0.049249"
                                 z3="0.602181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.922668"
                                 y3="0.615514"
                                 z3="-0.60551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.186138"
                                 y3="-0.50259"
                                 z3="1.547865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.248047"
                                 y3="0.27352"
                                 z3="-0.9392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.511464"
                                 y3="-0.846714"
                                 z3="1.20476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.064411"
                                 y3="-0.47098"
                                 z3="-0.045903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.690632"
                                 y3="-0.991454"
                                 z3="0.035068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.481663"
                                 y3="-0.861922"
                                 z3="-0.426163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.322468"
                                 y3="-1.679939"
                                 z3="-1.169251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.294417"
                                 y3="0.483618"
                                 z3="2.080231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.978418"
                                 y3="0.01671"
                                 z3="-0.96259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.31681"
                                 y3="1.220582"
                                 z3="-1.289817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.782494"
                                 y3="-0.796771"
                                 z3="2.524759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.662498"
                                 y3="0.593149"
                                 z3="-1.903201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.12654"
                                 y3="-1.407453"
                                 z3="1.918929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.23439"
                                 y3="-0.079124"
                                 z3="0.339478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.611641"
                                 y3="-1.65581"
                                 z3="0.914666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.109889"
                                 y3="-1.028654"
                                 z3="0.466197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.964328"
                                 y3="-0.084226"
                                 z3="-1.044243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.490162"
                                 y3="-1.79988"
                                 z3="-1.015115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.351891"
                                 y3="-1.99589"
                                 z3="-0.920277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.745863"
                                 y3="-2.57426"
                                 z3="-1.460895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.368877"
                                 y3="-0.997112"
                                 z3="-2.034531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.602839 0.000000 3.051731 2.339181 0.000000 1.512286 3.739527 3.021157 0.000000 1.507447 2.369614 2.456574 1.513345 0.000000 2.572153 4.857564 4.463116 1.491562 2.627469 0.000000 2.547443 1.393349 1.252043 2.597954 1.502304 3.921703 0.000000 2.990204 5.370608 5.423107 2.539104 3.183554 1.418149 4.660983 0.000000 3.833885 5.818866 5.197376 2.514419 3.787022 1.416709 4.854605 2.440615 0.000000 4.383898 6.634605 6.757159 3.827853 4.541265 2.452502 5.997231 1.408878 2.813448 0.000000 4.999644 7.002170 6.580461 3.815199 4.983832 2.455684 6.150365 2.817705 1.411606 2.433285 0.000000 5.247787 7.378375 7.279610 4.353795 5.314731 2.862440 6.659847 2.465906 2.463535 1.420814 1.418127 0.000000 4.880507 1.498619 2.771326 5.009094 3.763677 6.215167 2.452625 6.835819 7.058152 8.097653 8.286345 8.770874 0.000000 6.731240 8.791762 8.783003 5.872066 6.793984 4.380826 8.141808 3.857645 3.858288 2.557631 2.557699 1.518564 10.183570 0.000000 5.980725 2.426658 4.258994 6.148506 4.779477 7.193885 3.721746 7.620952 8.071433 8.793329 9.185235 9.530844 1.524340 10.860505 0.000000 2.180424 4.029959 2.676785 1.098722 2.215284 2.217996 2.726012 3.485121 2.721980 4.659416 4.125647 4.942781 5.068060 6.438601 6.365642 0.000000 2.202241 2.476243 3.372238 2.260819 1.095468 2.855432 2.213295 2.983684 4.072649 4.234324 5.059837 5.148620 3.973946 6.541589 4.668201 3.153509 0.000000 2.632131 5.048385 5.323876 2.751321 2.961823 2.174786 4.455642 1.096105 3.431835 2.179342 3.913200 3.458037 6.537414 4.735897 7.246211 3.807413 2.612366 0.000000 4.155107 5.859317 4.911484 2.720335 4.032267 2.179944 4.808872 3.436973 1.097175 3.910547 2.175828 3.452765 6.938143 4.732444 8.056437 2.480033 4.521724 4.340226 0.000000 5.020791 7.231648 7.562576 4.707496 5.229796 3.442679 6.714588 2.170601 3.910261 1.096919 3.428621 2.177949 8.720243 2.758303 9.297054 5.615773 4.770234 2.504429 5.007307 0.000000 5.956788 7.820565 7.275302 4.686290 5.901269 3.444759 6.952959 3.914364 2.172930 3.430207 1.096715 2.177477 9.025769 2.762864 9.944589 4.811136 6.032577 5.009711 2.496900 4.338943 0.000000 4.919805 2.118676 2.720838 5.286982 4.087052 6.622486 2.706848 7.252517 7.530190 8.585517 8.822011 9.315030 1.104846 10.771851 2.201507 5.267849 4.451726 6.874741 7.384249 9.199792 9.585726 0.000000 5.244262 2.121361 2.700726 5.090248 4.075498 6.279977 2.698625 7.082870 6.923920 8.302640 8.168454 8.809109 1.105124 10.212877 2.201946 4.957229 4.418340 6.948375 6.649460 9.025495 8.799207 1.790138 0.000000 7.331067 9.463146 9.242684 6.365877 7.436698 4.901674 8.721206 4.624356 4.103970 3.443972 2.707469 2.181107 10.809187 1.103981 11.567093 6.775486 7.306047 5.578195 4.797686 3.772800 2.487488 11.384654 10.749217 0.000000 7.025280 9.308064 9.349049 6.371312 7.244760 4.899833 8.666581 4.125184 4.600953 2.741752 3.414080 2.180813 10.747844 1.104446 11.399723 7.018310 6.943960 4.833452 5.543756 2.548543 3.729448 11.283882 10.870066 1.787333 0.000000 7.243590 8.901881 9.124483 6.337816 7.097629 4.876843 8.400758 4.327692 4.378173 3.054805 3.122757 2.176721 10.266694 1.107565 10.814393 6.946717 6.719024 5.159023 5.223383 3.139369 3.259153 10.945864 10.285487 1.781329 1.780210 0.000000 6.927047 3.399224 4.903209 7.088646 5.768532 8.189137 4.583146 8.682560 9.012193 9.864552 10.154908 10.563581 2.163645 11.898026 1.105227 7.200278 5.738168 8.324136 8.914841 10.390248 10.872206 2.551428 2.551693 12.575922 12.464313 11.844055 0.000000 6.217400 2.682170 4.674890 6.180547 4.864971 7.050431 3.998752 7.441482 7.835630 8.502036 8.847236 9.167711 2.178584 10.421375 1.103331 6.457984 4.599465 7.154447 7.852665 8.996036 9.565782 3.115398 2.550462 11.133281 11.003730 10.274950 1.790560 0.000000 5.945969 2.679916 4.685690 6.343215 4.874471 7.357015 4.003817 7.603242 8.375940 8.778703 9.453893 9.654967 2.177909 10.969929 1.103230 6.698803 4.631741 7.083162 8.483476 9.171255 10.293744 2.548864 3.115293 11.748051 11.412956 10.936287 1.790374 1.790140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5335997 0.2116212 0.2052103</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6080 LenP2D= 19960.</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= 178 RedAO= T EigKep= 8.31D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</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">-690.103343836520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.084272515809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019071320711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.285485755327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201213239517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.137079722958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148406032369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.372576173208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235496450250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.399764015108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027187841901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400513713782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000749698674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400648066890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134353108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400663986750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015919860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400665013512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001026762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689213013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024199501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689359294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689328631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689435509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689447794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689448383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689448364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.400689448366</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">-690.400689448</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">6.882479044831e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.483147383214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.168798517975e+03</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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 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">-3.52278530e-01 -1.62028563e+00 1.48000968e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003812712 0.067903114 0.004092836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015274937 -0.013179273 0.001886188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032779245 0.023318081 -0.003977622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013871431 -0.036322838 0.002276860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005547290 -0.018967573 -0.008200701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014278895 0.003325433 0.003197350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016905921 -0.005900141 -0.001232037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023334 0.009883412 0.005771193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003600353 -0.008943284 -0.004413137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357964 0.008439907 0.004182339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006228526 -0.006643674 -0.002827084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013958060 -0.005118094 -0.000644165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030122019 -0.012772152 0.005259241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007706284 -0.004066130 0.001951698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008096891 -0.004361670 0.000382270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005058251 0.000318832 0.009060191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005211323 -0.001616117 -0.008750449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003609446 0.005247352 0.001632912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006358181 -0.002548036 -0.001236467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005905826 0.002430716 0.001452034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165230 -0.005421294 -0.002437184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004244713 0.005413384 -0.004439224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003321342 0.007127189 0.001803967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676721 -0.005704990 -0.002513437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005119540 0.003408981 0.002036335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842466 0.001127421 -0.006403841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006290019 -0.000714108 0.000802036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001604477 -0.001322442 0.006281969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526513 -0.004342007 -0.004994071</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067903114</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011715808</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">-690.428476488469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517273452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040784984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428516810349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000463104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517479953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517501786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517519859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517520405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517520440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428517520446</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">-690.428517520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.870917796594e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.429506752484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.142791163578e+03</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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 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="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">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 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 V V V V V V V V V V V 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="178">-18.814298 -18.787910 -18.767539 -10.035446 -9.971813 -9.969199 -9.962844 -9.921940 -9.921791 -9.912966 -9.909346 -9.908834 -9.908140 -9.900736 -9.896680 -1.015484 -0.975674 -0.936665 -0.785688 -0.716442 -0.716009 -0.679502 -0.656570 -0.643024 -0.589228 -0.567620 -0.555078 -0.522934 -0.510039 -0.486265 -0.456684 -0.441369 -0.426977 -0.416474 -0.410126 -0.395127 -0.385382 -0.377444 -0.376906 -0.375335 -0.358270 -0.355322 -0.350363 -0.338612 -0.331855 -0.321946 -0.310910 -0.309583 -0.300191 -0.286598 -0.264339 -0.243716 -0.231879 -0.225772 -0.212077 -0.074027 -0.045639 -0.043138 0.039262 0.050311 0.070233 0.083414 0.088425 0.095732 0.098134 0.102892 0.112810 0.123191 0.133275 0.147644 0.149669 0.156122 0.157885 0.158679 0.166596 0.172389 0.181361 0.183689 0.184627 0.194922 0.207018 0.214167 0.231277 0.243652 0.244885 0.250957 0.260395 0.265713 0.274428 0.278200 0.286032 0.295828 0.302168 0.311789 0.326172 0.335875 0.338190 0.343029 0.345959 0.361542 0.364518 0.370747 0.380378 0.390825 0.393295 0.398658 0.401962 0.419971 0.423048 0.430756 0.439120 0.452845 0.466637 0.487522 0.489109 0.504958 0.520418 0.530147 0.551154 0.574325 0.626218 0.648184 0.658221 0.668871 0.680812 0.718220 0.727912 0.741769 0.763352 0.769293 0.783236 0.832777 0.844687 0.854688 0.883443 0.893812 0.916843 0.937484 0.941223 0.953089 0.972779 0.983435 1.008621 1.012028 1.039601 1.058335 1.065554 1.074443 1.076403 1.081676 1.105784 1.112770 1.164264 1.208751 1.252328 1.262461 1.307126 1.358622 1.397058 1.459231 1.622554 1.664037 1.731232 22.282483 22.392127 22.483388 22.508041 22.570143 22.581640 22.607285 22.617901 22.644380 22.673674 22.709534 22.780845 41.486377 41.498379 41.541329</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.115648 29.117936 29.117070 15.956547 15.955172 15.955976 15.959712 15.954426 15.956871 15.954750 15.954399 15.954983 15.954838 15.956557 15.956106 2.463230 2.337742 2.823522 1.499520 1.573323 1.585618 1.601857 1.834097 1.504271 1.742625 1.567970 1.435669 1.522355 1.659213 1.258120 1.448993 1.176422 1.507186 1.512051 1.592143 1.765739 1.406345 0.993180 1.136184 1.463526 1.292758 1.496505 1.473983 1.354683 1.242757 1.325382 1.626882 1.970342 1.390818 1.622361 2.246248 2.408069 1.233783 1.987592 1.641836 2.250188 1.709832 1.387468 2.146024 2.238635 2.166154 1.161787 1.140587 1.155567 1.489455 1.205289 1.492598 1.427956 1.079307 1.404522 1.385558 1.235132 1.125828 1.216974 1.637525 0.977832 1.175077 1.177082 1.355364 1.449507 1.398069 1.631600 1.443367 1.465435 1.733574 1.122059 1.105764 1.453057 1.477650 1.523237 1.410932 1.599783 1.730874 1.569138 1.572375 1.338454 1.884454 1.553312 1.845871 1.797508 1.887122 2.068391 2.133774 2.025613 1.790433 2.206473 1.850186 1.875708 2.014956 1.846170 1.879517 2.288770 1.749246 1.942547 2.530277 1.974846 2.018603 2.231405 1.970289 2.284876 3.431969 2.533687 1.940611 2.386516 2.197982 2.496627 2.353133 2.322874 2.365622 2.442744 2.550114 2.751431 2.733012 2.988529 2.892224 2.948864 2.850601 2.907078 2.953649 2.988881 2.975597 2.897191 3.037824 2.813491 3.004381 2.482503 2.658452 2.640754 2.642176 2.669550 2.910253 2.832941 2.525772 2.707841 2.718929 2.549288 2.755971 2.836324 2.847246 2.921849 5.074211 5.152073 5.378925 57.413176 57.408672 57.404991 57.413910 57.408016 57.406631 57.385918 57.386286 57.387121 57.384685 57.397514 57.381791 105.848573 105.848624 105.840875</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.870917796594D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3455.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T12:03:59.000+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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.228707 -0.228785 -0.194952 -0.244194 -0.195808 0.433709 0.206497 -0.398251 -0.414535 -0.392951 -0.406492 0.462477 -0.225051 -0.809964 -0.682450 0.249957 0.263904 0.254821 0.250142 0.240746 0.239639 0.226625 0.228853 0.224287 0.225609 0.238973 0.218123 0.229116 0.228660</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="50">-9.96920 -9.96284 -9.92194 -9.92179 -9.91297 -9.90935 -9.90883 -9.90814 -9.90074 -9.89668 -1.01548 -0.97567 -0.93667 -0.78569 -0.71644 -0.71601 -0.67950 -0.65657 -0.64302 -0.58923 -0.56762 -0.55508 -0.52293 -0.51004 -0.48626 -0.45668 -0.44137 -0.42698 -0.41647 -0.41013 -0.39513 -0.38538 -0.37744 -0.37691 -0.37534 -0.35827 -0.35532 -0.35036 -0.33861 -0.33186 -0.32195 -0.31091 -0.30958 -0.30019 -0.28660 -0.26434 -0.24372 -0.23188 -0.22577 -0.21208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.07403 -0.04564 -0.04314 0.03926 0.05031 0.07023 0.08341 0.08842 0.09573 0.09813 0.10289 0.11281 0.12319 0.13327 0.14764 0.14967 0.15612 0.15789 0.15868 0.16660 0.17239 0.18136 0.18369 0.18463 0.19492 0.20702 0.21417 0.23128 0.24365 0.24489 0.25096 0.26040 0.26571 0.27443 0.27820 0.28603 0.29583 0.30217 0.31179 0.32617 0.33587 0.33819 0.34303 0.34596 0.36154 0.36452 0.37075 0.38038 0.39083 0.39329 0.39866 0.40196 0.41997 0.42305 0.43076 0.43912 0.45284 0.46664 0.48752 0.48911 0.50496 0.52042 0.53015 0.55115 0.57432 0.62622 0.64818 0.65822 0.66887 0.68081 0.71822 0.72791 0.74177 0.76335 0.76929 0.78324 0.83278 0.84469 0.85469 0.88344 0.89381 0.91684 0.93748 0.94122 0.95309 0.97278 0.98343 1.00862 1.01203 1.03960 1.05833 1.06555 1.07444 1.07640 1.08168 1.10578 1.11277 1.16426 1.20875 1.25233 1.26246 1.30713 1.35862 1.39706 1.45923 1.62255 1.66404 1.73123 22.28248 22.39213 22.48339 22.50804 22.57014 22.58164 22.60729 22.61790 22.64438 22.67367 22.70953 22.78085 41.48638 41.49838 41.54133</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">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|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|V|V|V|V|V|V|V|V|V|V|V|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="178">-18.81430 -18.78791 -18.76754 -10.03545 -9.97181 -9.96920 -9.96284 -9.92194 -9.92179 -9.91297 -9.90935 -9.90883 -9.90814 -9.90074 -9.89668 -1.01548 -0.97567 -0.93667 -0.78569 -0.71644 -0.71601 -0.67950 -0.65657 -0.64302 -0.58923 -0.56762 -0.55508 -0.52293 -0.51004 -0.48626 -0.45668 -0.44137 -0.42698 -0.41647 -0.41013 -0.39513 -0.38538 -0.37744 -0.37691 -0.37534 -0.35827 -0.35532 -0.35036 -0.33861 -0.33186 -0.32195 -0.31091 -0.30958 -0.30019 -0.28660 -0.26434 -0.24372 -0.23188 -0.22577 -0.21208 -0.07403 -0.04564 -0.04314 0.03926 0.05031 0.07023 0.08341 0.08842 0.09573 0.09813 0.10289 0.11281 0.12319 0.13327 0.14764 0.14967 0.15612 0.15789 0.15868 0.16660 0.17239 0.18136 0.18369 0.18463 0.19492 0.20702 0.21417 0.23128 0.24365 0.24489 0.25096 0.26040 0.26571 0.27443 0.27820 0.28603 0.29583 0.30217 0.31179 0.32617 0.33587 0.33819 0.34303 0.34596 0.36154 0.36452 0.37075 0.38038 0.39083 0.39329 0.39866 0.40196 0.41997 0.42305 0.43076 0.43912 0.45284 0.46664 0.48752 0.48911 0.50496 0.52042 0.53015 0.55115 0.57432 0.62622 0.64818 0.65822 0.66887 0.68081 0.71822 0.72791 0.74177 0.76335 0.76929 0.78324 0.83278 0.84469 0.85469 0.88344 0.89381 0.91684 0.93748 0.94122 0.95309 0.97278 0.98343 1.00862 1.01203 1.03960 1.05833 1.06555 1.07444 1.07640 1.08168 1.10578 1.11277 1.16426 1.20875 1.25233 1.26246 1.30713 1.35862 1.39706 1.45923 1.62255 1.66404 1.73123 22.28248 22.39213 22.48339 22.50804 22.57014 22.58164 22.60729 22.61790 22.64438 22.67367 22.70953 22.78085 41.48638 41.49838 41.54133</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="178">0.00000 0.58055 -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 -0.02087 -0.10747 0.01628 0.01199 -0.01528 -0.02409 0.00067 0.05724 0.00506 0.04104 0.00711 -0.01002 -0.02204 0.01150 -0.00376 0.02949 0.01190 0.01259 0.01263 0.00172 0.01684 0.00941 0.00280 -0.00148 0.01076 -0.00741 0.00267 -0.00391 -0.00691 0.01948 -0.00411 -0.00076 -0.00382 -0.00117 -0.02279 -0.00052 -0.00110 -0.00068 0.00186 -0.00253 0.01076 0.01618 -0.00528 0.03367 -0.01629 0.03315 -0.00442 -0.00201 0.00303 0.00989 -0.00143 0.00255 0.00021 0.00241 0.00155 -0.00135 0.00415 -0.00155 -0.00269 -0.00109 -0.00326 0.00674 0.00178 -0.00204 0.00055 -0.00600 0.00205 0.00929 0.00472 -0.00356 -0.00432 0.00514 0.00095 0.00856 0.00709 -0.00220 -0.00542 -0.00177 -0.00106 0.00872 -0.00704 0.00459 -0.00787 -0.00628 -0.00100 0.00145 0.00657 -0.00441 -0.00001 0.00667 0.00162 0.00421 0.00487 -0.00418 0.00100 -0.00078 0.00438 -0.00620 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13278 0.85887 0.98156 0.97246 1.15497 0.92102 1.21813 0.37432 0.27358 0.38711 1.13243 0.85923 0.95432 0.89869 1.03150 1.19638 1.17937 0.22961 0.40810 0.37764 1.13255 0.85914 0.97907 0.85209 1.25311 1.06368 1.05571 0.41252 0.38293 0.23871 1.17442 0.81388 0.75898 0.63598 0.89308 0.73962 0.93522 0.05133 0.09711 0.17077 1.17437 0.81393 0.75851 0.61002 0.88383 0.74475 0.95654 0.07016 0.06539 0.16773 1.17436 0.81400 0.75650 0.39380 0.88084 0.82422 0.90008 -0.13471 0.09434 -0.20201 1.17462 0.81397 0.80769 0.21783 0.87400 0.74907 0.82521 0.04074 0.14516 0.06687 1.17437 0.81402 0.75110 0.56619 0.91248 0.81045 0.89238 0.09045 0.21514 0.13404 1.17439 0.81403 0.75187 0.55237 0.90329 0.80117 0.90638 0.11538 0.20034 0.18659 1.17439 0.81404 0.75085 0.55692 0.90304 0.80634 0.90219 0.08695 0.19544 0.19173 1.17440 0.81406 0.75125 0.55386 0.90506 0.80854 0.89758 0.13868 0.23354 0.11742 1.17444 0.81406 0.75971 0.38990 0.88480 0.79244 0.88756 -0.09299 0.09599 -0.14282 1.17444 0.81422 0.75120 0.60320 0.69574 0.94711 0.93046 0.04977 0.16276 0.09984 1.17419 0.81433 0.72359 0.73010 0.87622 0.92462 0.93054 0.15671 0.23076 0.24369 1.17421 0.81437 0.72608 0.68287 0.91609 0.92019 0.88556 0.19453 0.20526 0.15144 0.51120 0.22572 0.51106 0.22357 0.51312 0.23059 0.51534 0.25092 0.51592 0.25286 0.51610 0.25218 0.51245 0.25310 0.51264 0.25696 0.51019 0.26397 0.50948 0.26305 0.50657 0.25679 0.50695 0.27923 0.50859 0.26082 0.50846 0.25850</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.274796 -0.267259 -0.229503 -0.270399 -0.245239 0.498569 0.284836 -0.360619 -0.405804 -0.381891 -0.394395 0.436911 -0.228745 -0.804744 -0.670602 0.263083 0.265371 0.256294 0.233741 0.231221 0.231721 0.234448 0.230403 0.225846 0.227475 0.236634 0.213812 0.230588 0.233042</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">-2.48953945e-01 -1.28409980e+00 -6.26192559e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6328 -3.2639 -1.5916</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6860</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6932 -92.7193 -87.7251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2546 -4.7526 -4.8209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.3527 -10.6734 -5.6793 -4.2546 -4.7526 -4.8209</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.5122 32.6356 -58.3285 12.2222 -31.1205 -45.2164 -20.3683 11.0359 -20.7434 3.4158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5244.7350 -525.0612 -577.8709 37.8823 11.2419 84.7157 -35.4729 11.1967 -56.0649 -1062.9573 -1132.1177 -176.4256 -54.5650 15.5157 35.1216</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">-690.4285175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.52E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.26E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.1578226,-7.9354184,-4.2224042,-3.1631749,-3.5334701,-3.5841933</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2489539 -1.2840998 -0.6261926</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.67019951"
                        y3="1.75731782"
                        z3="0.35085979">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004557 -0.000082283 0.000013402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009108 -0.000039555 -0.000097615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010980 -0.000002800 -0.000023282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024978 0.000018844 -0.000030535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037577 0.000054584 0.000052052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026150 0.000011933 0.000013615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000068253 0.000046595 0.000052846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009669 -0.000011792 0.000008354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006862 -0.000006664 -0.000008700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006404 -0.000003287 -0.000011047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001565 0.000007172 0.000014719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008602 0.000004700 -0.000003501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051353 -0.000020650 0.000026101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002150 -0.000006655 0.000002095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007540 0.000007926 0.000017668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008515 0.000011120 0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004175 -0.000000599 -0.000004017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003436 0.000002283 -0.000008488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001223 0.000007613 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002648 -0.000001684 0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000550 0.000000997 -0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004882 -0.000002320 -0.000000256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003316 0.000000128 -0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002059 -0.000001377 -0.000003089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003210 0.000005660 0.000004646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000762 0.000007618 -0.000007292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002587 -0.000002606 -0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002657 -0.000001404 -0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000013 -0.000003495 -0.000001609</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.30573462"
                        y3="-0.59001935"
                        z3="-0.37330538"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.9454561"
                        y3="0.29326046"
                        z3="1.7625283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.03001043"
                        y3="0.55979522"
                        z3="1.0165221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18225797"
                        y3="0.37098084"
                        z3="0.05377213"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.37422588"
                        y3="0.223902"
                        z3="0.64228684"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.54338051"
                        y3="0.04924931"
                        z3="0.60218079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92266814"
                        y3="0.61551431"
                        z3="-0.60551044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.18613818"
                        y3="-0.50259028"
                        z3="1.54786489"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2480466"
                        y3="0.27352024"
                        z3="-0.93919995"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.51146407"
                        y3="-0.84671435"
                        z3="1.20475992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.06441117"
                        y3="-0.47097974"
                        z3="-0.04590262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.69063206"
                        y3="-0.99145398"
                        z3="0.03506789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.48166251"
                        y3="-0.86192246"
                        z3="-0.42616297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.32246772"
                        y3="-1.67993924"
                        z3="-1.16925138"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.29441729"
                        y3="0.48361776"
                        z3="2.08023077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.97841793"
                        y3="0.01671039"
                        z3="-0.96259014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31681011"
                        y3="1.22058189"
                        z3="-1.28981745"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7824943"
                        y3="-0.79677088"
                        z3="2.52475861"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6624978"
                        y3="0.59314886"
                        z3="-1.90320132"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.12653972"
                        y3="-1.40745292"
                        z3="1.91892924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.23439021"
                        y3="-0.07912357"
                        z3="0.33947785"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.61164143"
                        y3="-1.6558095"
                        z3="0.91466569"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.1098891"
                        y3="-1.02865431"
                        z3="0.46619686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.9643282"
                        y3="-0.08422637"
                        z3="-1.04424306"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.49016197"
                        y3="-1.7998797"
                        z3="-1.01511465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.35189131"
                        y3="-1.9958905"
                        z3="-0.9202768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.74586345"
                        y3="-2.57426031"
                        z3="-1.46089455"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.36887721"
                        y3="-0.99711162"
                        z3="-2.03453094"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103688</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.6702"
                        y3="1.75732"
                        z3="0.35086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.30574"
                        y3="-0.59002"
                        z3="-0.37331"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.94546"
                        y3="0.29326"
                        z3="1.76253"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.03001"
                        y3="0.5598"
                        z3="1.01652"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18226"
                        y3="0.37098"
                        z3="0.05377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.37423"
                        y3="0.2239"
                        z3="0.64229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.54338"
                        y3="0.04925"
                        z3="0.60218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92267"
                        y3="0.61551"
                        z3="-0.60551"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.18614"
                        y3="-0.50259"
                        z3="1.54787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.24805"
                        y3="0.27352"
                        z3="-0.9392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.51146"
                        y3="-0.84671"
                        z3="1.20476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.06441"
                        y3="-0.47098"
                        z3="-0.0459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.69063"
                        y3="-0.99145"
                        z3="0.03507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.48166"
                        y3="-0.86192"
                        z3="-0.42616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.32247"
                        y3="-1.67994"
                        z3="-1.16925"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.29442"
                        y3="0.48362"
                        z3="2.08023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.97842"
                        y3="0.01671"
                        z3="-0.96259"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31681"
                        y3="1.22058"
                        z3="-1.28982"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.78249"
                        y3="-0.79677"
                        z3="2.52476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6625"
                        y3="0.59315"
                        z3="-1.9032"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.12654"
                        y3="-1.40745"
                        z3="1.91893"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.23439"
                        y3="-0.07912"
                        z3="0.33948"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.61164"
                        y3="-1.65581"
                        z3="0.91467"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.10989"
                        y3="-1.02865"
                        z3="0.4662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.96433"
                        y3="-0.08423"
                        z3="-1.04424"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.49016"
                        y3="-1.79988"
                        z3="-1.01511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.35189"
                        y3="-1.99589"
                        z3="-0.92028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.74586"
                        y3="-2.57426"
                        z3="-1.4609"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.36888"
                        y3="-0.99711"
                        z3="-2.03453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/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-27040.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=000103688-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">000103688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000106 0.000033 0.161363 0.032027</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.858615e-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">909.1953101236</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.6702"
                                 y3="1.757318"
                                 z3="0.35086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.305735"
                                 y3="-0.590019"
                                 z3="-0.373305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.945456"
                                 y3="0.29326"
                                 z3="1.762528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03001"
                                 y3="0.559795"
                                 z3="1.016522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.182258"
                                 y3="0.370981"
                                 z3="0.053772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.374226"
                                 y3="0.223902"
                                 z3="0.642287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.543381"
                                 y3="0.049249"
                                 z3="0.602181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.922668"
                                 y3="0.615514"
                                 z3="-0.60551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.186138"
                                 y3="-0.50259"
                                 z3="1.547865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.248047"
                                 y3="0.27352"
                                 z3="-0.9392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.511464"
                                 y3="-0.846714"
                                 z3="1.20476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.064411"
                                 y3="-0.47098"
                                 z3="-0.045903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.690632"
                                 y3="-0.991454"
                                 z3="0.035068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.481663"
                                 y3="-0.861922"
                                 z3="-0.426163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.322468"
                                 y3="-1.679939"
                                 z3="-1.169251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.294417"
                                 y3="0.483618"
                                 z3="2.080231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.978418"
                                 y3="0.01671"
                                 z3="-0.96259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.31681"
                                 y3="1.220582"
                                 z3="-1.289817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.782494"
                                 y3="-0.796771"
                                 z3="2.524759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.662498"
                                 y3="0.593149"
                                 z3="-1.903201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.12654"
                                 y3="-1.407453"
                                 z3="1.918929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.23439"
                                 y3="-0.079124"
                                 z3="0.339478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.611641"
                                 y3="-1.65581"
                                 z3="0.914666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.109889"
                                 y3="-1.028654"
                                 z3="0.466197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.964328"
                                 y3="-0.084226"
                                 z3="-1.044243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.490162"
                                 y3="-1.79988"
                                 z3="-1.015115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.351891"
                                 y3="-1.99589"
                                 z3="-0.920277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.745863"
                                 y3="-2.57426"
                                 z3="-1.460895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.368877"
                                 y3="-0.997112"
                                 z3="-2.034531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.602839 0.000000 3.051731 2.339180 0.000000 1.512287 3.739527 3.021157 0.000000 1.507447 2.369614 2.456574 1.513345 0.000000 2.572153 4.857564 4.463116 1.491561 2.627469 0.000000 2.547444 1.393349 1.252043 2.597955 1.502305 3.921703 0.000000 2.990205 5.370608 5.423106 2.539103 3.183554 1.418149 4.660984 0.000000 3.833885 5.818866 5.197376 2.514418 3.787021 1.416709 4.854605 2.440614 0.000000 4.383899 6.634606 6.757159 3.827853 4.541266 2.452502 5.997232 1.408878 2.813448 0.000000 4.999644 7.002170 6.580461 3.815198 4.983832 2.455683 6.150366 2.817705 1.411606 2.433285 0.000000 5.247788 7.378375 7.279610 4.353795 5.314731 2.862440 6.659847 2.465906 2.463535 1.420813 1.418127 0.000000 4.880507 1.498619 2.771326 5.009094 3.763677 6.215168 2.452624 6.835819 7.058152 8.097653 8.286345 8.770874 0.000000 6.731241 8.791763 8.783003 5.872066 6.793985 4.380826 8.141809 3.857645 3.858289 2.557631 2.557699 1.518564 10.183570 0.000000 5.980725 2.426658 4.258994 6.148506 4.779477 7.193886 3.721745 7.620952 8.071433 8.793330 9.185235 9.530844 1.524340 10.860505 0.000000 2.180424 4.029959 2.676785 1.098722 2.215284 2.217996 2.726013 3.485121 2.721980 4.659416 4.125647 4.942781 5.068060 6.438601 6.365643 0.000000 2.202241 2.476243 3.372238 2.260819 1.095468 2.855432 2.213295 2.983684 4.072649 4.234325 5.059837 5.148619 3.973946 6.541590 4.668201 3.153509 0.000000 2.632131 5.048385 5.323875 2.751320 2.961823 2.174786 4.455643 1.096106 3.431835 2.179343 3.913200 3.458036 6.537414 4.735897 7.246211 3.807413 2.612366 0.000000 4.155107 5.859317 4.911484 2.720335 4.032267 2.179944 4.808872 3.436973 1.097175 3.910547 2.175828 3.452765 6.938143 4.732445 8.056437 2.480032 4.521724 4.340226 0.000000 5.020792 7.231648 7.562576 4.707495 5.229796 3.442679 6.714589 2.170601 3.910261 1.096919 3.428620 2.177949 8.720243 2.758303 9.297055 5.615773 4.770234 2.504429 5.007307 0.000000 5.956789 7.820566 7.275302 4.686290 5.901269 3.444759 6.952960 3.914363 2.172930 3.430207 1.096715 2.177477 9.025769 2.762864 9.944589 4.811136 6.032577 5.009711 2.496901 4.338942 0.000000 4.919805 2.118675 2.720838 5.286982 4.087052 6.622486 2.706847 7.252517 7.530190 8.585518 8.822011 9.315029 1.104846 10.771851 2.201506 5.267849 4.451726 6.874741 7.384249 9.199792 9.585726 0.000000 5.244261 2.121360 2.700725 5.090248 4.075498 6.279977 2.698624 7.082870 6.923919 8.302640 8.168453 8.809109 1.105125 10.212877 2.201946 4.957229 4.418339 6.948374 6.649459 9.025495 8.799206 1.790139 0.000000 7.331067 9.463146 9.242684 6.365877 7.436698 4.901674 8.721207 4.624356 4.103970 3.443971 2.707469 2.181107 10.809186 1.103981 11.567093 6.775486 7.306046 5.578195 4.797686 3.772799 2.487487 11.384653 10.749216 0.000000 7.025280 9.308064 9.349049 6.371311 7.244760 4.899833 8.666582 4.125183 4.600953 2.741751 3.414080 2.180813 10.747844 1.104445 11.399723 7.018310 6.943960 4.833452 5.543756 2.548542 3.729448 11.283882 10.870065 1.787334 0.000000 7.243591 8.901881 9.124483 6.337816 7.097630 4.876844 8.400758 4.327692 4.378173 3.054804 3.122758 2.176721 10.266694 1.107566 10.814394 6.946718 6.719024 5.159023 5.223384 3.139369 3.259153 10.945864 10.285487 1.781330 1.780211 0.000000 6.927046 3.399223 4.903208 7.088646 5.768531 8.189137 4.583145 8.682559 9.012192 9.864552 10.154908 10.563580 2.163644 11.898026 1.105226 7.200278 5.738167 8.324135 8.914840 10.390248 10.872206 2.551428 2.551694 12.575922 12.464312 11.844055 0.000000 6.217399 2.682169 4.674890 6.180547 4.864971 7.050431 3.998751 7.441482 7.835630 8.502036 8.847236 9.167711 2.178585 10.421375 1.103331 6.457984 4.599465 7.154446 7.852665 8.996035 9.565782 3.115398 2.550462 11.133280 11.003729 10.274950 1.790560 0.000000 5.945968 2.679916 4.685690 6.343216 4.874471 7.357015 4.003817 7.603242 8.375940 8.778703 9.453892 9.654967 2.177909 10.969929 1.103230 6.698804 4.631741 7.083161 8.483476 9.171255 10.293744 2.548864 3.115293 11.748051 11.412956 10.936287 1.790373 1.790140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.536861"
                                 y3="-1.189905"
                                 z3="1.542784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.270324"
                                 y3="0.61039"
                                 z3="0.036939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.843083"
                                 y3="-1.647003"
                                 z3="-0.402843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.068137"
                                 y3="-1.069818"
                                 z3="0.161999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.105559"
                                 y3="-0.200412"
                                 z3="0.557958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.452569"
                                 y3="-0.525357"
                                 z3="0.053986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.468982"
                                 y3="-0.529334"
                                 z3="0.019621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.995529"
                                 y3="0.322708"
                                 z3="1.052548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.250742"
                                 y3="-0.857785"
                                 z3="-1.068278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.301582"
                                 y3="0.833916"
                                 z3="0.919025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.556512"
                                 y3="-0.337538"
                                 z3="-1.198422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.103328"
                                 y3="0.521763"
                                 z3="-0.211671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.662735"
                                 y3="0.441389"
                                 z3="-0.490782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.49859"
                                 y3="1.101821"
                                 z3="-0.362716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.33916"
                                 y3="1.803868"
                                 z3="-0.392239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.182036"
                                 y3="-1.926823"
                                 z3="-0.478429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.931404"
                                 y3="0.850411"
                                 z3="0.813872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.402164"
                                 y3="0.543487"
                                 z3="1.947323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.851837"
                                 y3="-1.527646"
                                 z3="-1.840258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.712451"
                                 y3="1.479439"
                                 z3="1.704975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.161235"
                                 y3="-0.607231"
                                 z3="-2.072699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.166751"
                                 y3="-0.330784"
                                 z3="0.117824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.594934"
                                 y3="0.071805"
                                 z3="-1.530066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.13416"
                                 y3="0.467992"
                                 z3="-1.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.000406"
                                 y3="1.209743"
                                 z3="0.615207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.462311"
                                 y3="2.107826"
                                 z3="-0.824602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.375698"
                                 y3="1.7335"
                                 z3="-0.769284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.801442"
                                 y3="2.556627"
                                 z3="-0.993532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.373482"
                                 y3="2.152478"
                                 z3="0.653901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5336000 0.2116212 0.2052103</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= 7021 NPrTT= 35868 LenC2= 6080 LenP2D= 19960.</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= 178 RedAO= T EigKep= 8.31D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</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">-690.148788534986</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.094932925874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053855609112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.297273094154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202340168280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.290741090626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006532003527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.398930736931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108189646304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.427416408635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028485671704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428029281437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000612872803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428404813432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375531994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428417317285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012503853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521182400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103865115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428519997697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001184703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521609866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001612169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521607898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521615329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521616988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521617090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521617105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.428521617103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.428521617</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">6.870917384559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.429506626015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.142791055818e+03</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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   402653184 MDV=   275630747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630747 LenY=   275598622</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652712 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=129782569.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.07D+02 7.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 9.73D+01 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.94D-01 7.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.47D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.69D-08 9.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.02D-12 9.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 3.87D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 90 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 143.15 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">207.387 -10.362 110.651 6.925 14.944 111.411</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.019 -29.698 211.985 20.241 45.096 221.444</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">PT1167S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T12:09:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.81430 -18.78791 -18.76754 -10.03545 -9.97181 -9.96920 -9.96285 -9.92194 -9.92179 -9.91296 -9.90935 -9.90883 -9.90814 -9.90074 -9.89668 -1.01549 -0.97567 -0.93667 -0.78569 -0.71644 -0.71601 -0.67950 -0.65657 -0.64302 -0.58923 -0.56762 -0.55508 -0.52294 -0.51004 -0.48627 -0.45669 -0.44137 -0.42698 -0.41647 -0.41013 -0.39513 -0.38538 -0.37744 -0.37690 -0.37534 -0.35827 -0.35532 -0.35036 -0.33861 -0.33185 -0.32195 -0.31091 -0.30959 -0.30019 -0.28660 -0.26434 -0.24372 -0.23188 -0.22577 -0.21208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.07403 -0.04564 -0.04314 0.03926 0.05030 0.07024 0.08341 0.08843 0.09573 0.09813 0.10289 0.11280 0.12319 0.13327 0.14764 0.14967 0.15613 0.15788 0.15868 0.16659 0.17240 0.18137 0.18369 0.18462 0.19492 0.20701 0.21417 0.23126 0.24366 0.24487 0.25094 0.26039 0.26571 0.27442 0.27821 0.28603 0.29585 0.30217 0.31178 0.32616 0.33587 0.33821 0.34302 0.34596 0.36153 0.36450 0.37074 0.38038 0.39082 0.39327 0.39865 0.40197 0.41998 0.42303 0.43075 0.43909 0.45285 0.46665 0.48751 0.48910 0.50496 0.52040 0.53012 0.55114 0.57435 0.62621 0.64817 0.65815 0.66885 0.68080 0.71823 0.72791 0.74176 0.76336 0.76930 0.78325 0.83277 0.84469 0.85468 0.88344 0.89381 0.91685 0.93749 0.94123 0.95309 0.97278 0.98344 1.00863 1.01204 1.03959 1.05833 1.06555 1.07444 1.07640 1.08167 1.10579 1.11277 1.16427 1.20876 1.25232 1.26247 1.30712 1.35862 1.39703 1.45921 1.62255 1.66404 1.73122 22.28248 22.39212 22.48339 22.50804 22.57014 22.58164 22.60729 22.61790 22.64438 22.67367 22.70953 22.78084 41.48637 41.49837 41.54132</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.274777 -0.267239 -0.229463 -0.270406 -0.245229 0.498583 0.284780 -0.360635 -0.405804 -0.381970 -0.394433 0.437032 -0.228769 -0.804700 -0.670589 0.263098 0.265323 0.256300 0.233754 0.231230 0.231701 0.234462 0.230408 0.225822 0.227461 0.236616 0.213813 0.230584 0.233045</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.274777 -0.267239 -0.229463 -0.007308 0.020094 0.498583 0.284780 -0.104335 -0.172051 -0.150740 -0.162732 0.437032 0.236102 -0.114801 0.006854</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">-1.90267301e-01 1.23484122e+00 -7.36569046e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07386635e+02 -1.03621242e+01 1.10651356e+02 6.92498506e+00 1.49442661e+01 1.11410623e+02</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">-3.1062 -1.9301 -0.0004 0.0004 0.0008 4.4926 18.3263 22.5332 37.1669</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">15.1214 22.3549 37.0945 49.2473 66.6818 77.7477 126.4774 155.7836 169.2979 217.4049 247.0111 288.4218 291.3589 334.2751 365.1036 391.8712 406.0109 422.6740 521.2269 539.4381 632.3255 656.0189 705.6466 720.3283 749.9976 762.4293 797.9056 809.7530 814.0545 830.5866 849.3382 854.5289 932.0894 955.0484 973.8788 987.0810 1013.1811 1022.1681 1047.8170 1060.4466 1089.9252 1113.0637 1121.8415 1135.7873 1136.1989 1179.6801 1192.7298 1223.5859 1237.9946 1250.5000 1297.2468 1317.2094 1353.9747 1372.9164 1396.7105 1397.6867 1403.1473 1417.2786 1463.7659 1471.3775 1472.7603 1473.8879 1486.0407 1513.6821 1584.6565 1626.9270 1637.1898 2975.6243 2997.3245 3011.7981 3057.0117 3070.9482 3086.7782 3093.8417 3098.9750 3109.3208 3116.3080 3121.3187 3134.8791 3139.4982 3148.3230</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">1.0489 3.4468 4.1779 2.6329 6.1968 3.2721 4.1968 3.0496 3.9892 4.1638 1.4761 3.6870 5.0868 3.6769 3.3564 5.0297 2.9017 4.0027 3.1186 4.4161 7.0199 7.2102 6.0214 3.8818 4.6784 4.2708 1.1230 3.2239 3.8645 2.3037 1.2532 3.9640 4.1525 1.4376 1.3768 1.4010 2.8790 2.3199 1.5646 1.3097 1.2522 2.3160 1.4028 1.4720 3.2899 2.1143 1.2087 2.7742 1.5554 1.1341 1.6017 1.3184 1.5513 3.1696 2.2564 1.4482 1.3348 2.5470 1.0398 1.0919 1.0634 1.0641 1.0664 2.8618 6.1303 6.3641 10.8095 1.0388 1.0359 1.0582 1.0948 1.1067 1.0998 1.0985 1.0899 1.1027 1.0872 1.0880 1.0903 1.0964 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0001 0.0010 0.0034 0.0038 0.0162 0.0117 0.0396 0.0436 0.0674 0.1160 0.0531 0.1807 0.2544 0.2421 0.2636 0.4551 0.2818 0.4213 0.4992 0.7571 1.6537 1.8282 1.7665 1.1867 1.5505 1.4627 0.4212 1.2455 1.5089 0.9364 0.5326 1.7055 2.1256 0.7726 0.7694 0.8042 1.7413 1.4281 1.0121 0.8678 0.8764 1.6905 1.0402 1.1188 2.5023 1.7336 1.0131 2.4472 1.4045 1.0449 1.5881 1.3478 1.6756 3.5200 2.5935 1.6669 1.5483 3.0143 1.3126 1.3928 1.3590 1.3619 1.3875 3.8633 9.0700 9.9249 17.0708 5.4192 5.4833 5.6553 6.0281 6.1491 6.1740 6.1951 6.1673 6.2810 6.2209 6.2451 6.3133 6.3668 6.4034</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.3108 0.7391 1.1990 0.6049 0.8553 0.6542 0.1672 3.6423 2.7865 8.8536 0.2834 4.3232 2.8002 10.8389 3.4034 3.5119 0.3787 1.3213 18.9288 16.1926 0.4169 10.3601 7.2538 2.4745 32.7788 4.1014 2.3249 53.6282 0.8166 8.6262 0.6711 17.3217 27.6216 3.6706 0.2542 0.5336 8.2602 66.0747 17.4862 6.5389 2.9661 31.8091 32.0386 6.6268 416.4952 4.3922 3.4423 0.6023 3.6352 0.0618 30.0863 29.2757 12.0243 30.5095 62.8605 4.3889 15.7325 28.0867 12.2909 15.3908 4.6331 13.7054 14.2371 16.6388 0.5120 8.5833 170.8457 34.9352 20.8060 17.6444 23.0762 7.0630 17.5623 29.1636 4.5727 41.9679 11.3630 16.0789 6.9810 29.2387 3.7761</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,10,11,8,9,12,6,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:29OOO1CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s12;s13;s4;s5;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
