<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.49841"
                        y3="0.25531"
                        z3="-0.22475"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.23499"
                        y3="2.08148"
                        z3="-0.11661"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.20659"
                        y3="-0.7243"
                        z3="-0.06422"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.61086"
                        y3="-0.33529"
                        z3="0.00399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8016"
                        y3="0.27557"
                        z3="-0.07444"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94932"
                        y3="1.03656"
                        z3="0.05903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.17021"
                        y3="-0.12822"
                        z3="-0.14175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4084"
                        y3="1.66726"
                        z3="-0.01652"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89695"
                        y3="2.02874"
                        z3="0.04672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16986"
                        y3="-2.09046"
                        z3="-0.12076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65891"
                        y3="-1.29523"
                        z3="0.01717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3135"
                        y3="1.42676"
                        z3="0.12571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50431"
                        y3="-1.47898"
                        z3="-0.19622"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.49964"
                        y3="-2.46357"
                        z3="-0.1856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.98051"
                        y3="-0.89935"
                        z3="0.0823"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.31303"
                        y3="0.47433"
                        z3="0.13718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2592"
                        y3="0.87038"
                        z3="-0.15518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.19785"
                        y3="2.43088"
                        z3="-0.02498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.18603"
                        y3="3.08007"
                        z3="0.08999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61029"
                        y3="-2.85709"
                        z3="-0.11258"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40986"
                        y3="-2.35649"
                        z3="-0.02491"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.55944"
                        y3="2.48734"
                        z3="0.16763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.55623"
                        y3="-1.78123"
                        z3="-0.24784"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77962"
                        y3="-3.51555"
                        z3="-0.22873"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7788"
                        y3="-1.64038"
                        z3="0.09203"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.36017"
                        y3="0.76842"
                        z3="0.18821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.24034"
                        y3="0.91851"
                        z3="-0.23438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C15H10O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/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-16633.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=000284068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 27 17 4 5 10 6 11 7 8 9 12 13 17 9 18 19 14 20 15 21 16 22 14 23 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3852 0.9952 1.212 1.4588 1.42 1.4182 1.4141 1.4213 1.4285 1.4473 1.4464 1.4204 1.3925 1.4776 1.3559 1.0984 1.0912 1.3827 1.0938 1.3812 1.0909 1.3807 1.0895 1.4067 1.0957 1.0895 1.4144 1.0893 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">17 4 4 5 3 3 6 3 3 7 4 4 9 5 5 13 5 5 9 6 6 8 3 3 14 4 4 15 6 6 16 7 7 14 10 10 13 11 11 16 12 12 15 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 5 10 10 6 11 11 7 8 8 9 12 12 13 17 17 9 18 18 8 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 2 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">111.8096 119.7391 120.9491 119.3118 119.403 122.0171 118.5799 118.7856 118.9404 122.274 119.4071 119.8811 120.7119 120.3906 121.03 118.5793 121.3153 118.2243 120.4604 121.1951 117.8922 120.9127 121.1382 119.0479 119.814 120.8267 119.2319 119.9414 120.4077 119.0781 120.5142 120.4822 119.9841 119.5336 119.8915 120.6361 119.4724 120.3419 120.4441 119.214 119.9627 120.6824 119.3548 117.5925 111.0814 131.3261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">27 27 5 5 10 10 4 4 10 10 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 9 9 5 5 17 17 5 5 13 13 5 5 18 18 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 17 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 7 6 11 6 11 7 8 7 8 14 20 14 20 9 12 9 12 15 21 15 21 13 17 13 17 9 18 9 18 8 19 8 19 16 22 16 22 14 23 14 23 1 2 1 2 6 19 6 19 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.0016 -179.9962 0.0049 -179.9937 -179.9932 0.0082 -179.9961 -0.0009 0.002 179.9972 179.9946 -0.0046 -0.0036 179.9973 -0.0015 -179.9978 179.9971 0.0009 179.9979 -0.0022 -0.0007 179.9992 0.0026 -179.9961 -179.9925 0.0088 -0.0069 179.9919 179.9882 -0.013 -0.0062 179.9936 179.99 -0.0102 -0.0001 180.0 -179.9963 0.0038 -0.0057 179.9919 179.993 -0.0093 -179.9537 0.049 0.0476 -179.9497 0.0105 -179.9894 -179.9882 0.0119 0.0005 179.9995 179.9996 -0.0014 -0.0002 179.9996 179.9999 -0.0004 -0.0008 179.9989 179.9991 -0.0012 0.0042 -179.9948 -179.9935 0.0075 0.0009 -179.9987 -179.9988 0.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6844 LenP2D= 23365.</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= 190 RedAO= T EigKep= 1.88D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 7 out of a maximum of 155</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="75">0.01053 0.01540 0.01596 0.01656 0.01680 0.01718 0.01731 0.01761 0.01886 0.01947 0.01978 0.01988 0.02013 0.02021 0.02052 0.02076 0.02096 0.02112 0.02130 0.02149 0.02195 0.02217 0.02258 0.05993 0.13882 0.15634 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16019 0.16089 0.21025 0.21882 0.22171 0.22304 0.23097 0.24167 0.24269 0.24707 0.24991 0.25192 0.27078 0.33082 0.33640 0.34194 0.34475 0.34626 0.34743 0.34835 0.34872 0.34892 0.34946 0.35095 0.36236 0.38024 0.38255 0.39479 0.39903 0.40602 0.42083 0.43103 0.44034 0.45262 0.47123 0.47230 0.47653 0.48249 0.49058 0.49920 0.51847 0.62744 0.86763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00845054D-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">0.00017860 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.66803 1.87952 2.37829 2.77451 2.73831 2.69629 2.72294 2.70217 2.73931 2.73725 2.72493 2.70119 2.66800 2.81566 2.61227 2.06176 2.07244 2.64668 2.06654 2.64886 2.06731 2.64341 2.07185 2.67181 2.06372 2.06861 2.69219 2.07016 2.06969 1.87833 2.09350 2.11455 2.07513 2.07886 2.14855 2.05577 2.07188 2.07215 2.13915 2.08068 2.09514 2.10736 2.09636 2.13346 2.05337 2.11259 2.06549 2.10511 2.12858 2.06422 2.09038 2.12197 2.09275 2.06847 2.11854 2.10052 2.06413 2.10946 2.07152 2.10220 2.10685 2.07439 2.10194 2.09417 2.09753 2.09149 2.10257 2.09019 2.09042 2.08489 2.10328 2.09502 2.08057 1.95874 2.24387 0.00028 -3.14152 0.00010 3.14134 -3.14134 -0.00009 -3.14022 0.00087 0.00123 -3.14087 3.14075 -0.00080 -0.00069 3.14094 -0.00080 3.14142 3.14112 0.00016 -3.14127 -0.00010 -0.00002 3.14114 -0.00080 3.14026 3.14131 -0.00080 -0.00117 3.14040 3.13990 -0.00172 0.00053 -3.14053 3.14149 0.00043 -0.00018 3.14093 -3.14113 -0.00002 -0.00018 3.14099 -3.14128 -0.00011 -3.13688 0.00448 0.00420 -3.13763 0.00047 3.14153 -3.14110 -0.00004 -0.00031 -3.14124 3.14125 0.00031 -0.00009 3.14152 -3.14127 0.00034 0.00007 3.14137 -3.14104 0.00027 0.00075 -3.14150 -3.14041 0.00053 0.00007 -3.14123 -3.14154 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00007 -0.00006 0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00005 0.00005 0.00007 -0.00004 0.00004 -0.00012 -0.00005 0.00001 0.00001 0.00005 0.00002 0.00001 0.00004 0.00004 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00010 0.00008 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00005 -0.00004 0.00009 -0.00003 0.00004 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 0.00019 -0.00013 -0.00006 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00004 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00042 0.00042 0.00044 0.00044 0.00001 0.00000 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00008 -0.00006 0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00004 -0.00004 0.00007 0.00008 -0.00004 0.00004 -0.00010 -0.00006 0.00000 0.00001 0.00004 0.00003 0.00001 0.00004 0.00004 0.00002 -0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00011 0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00005 0.00003 -0.00003 -0.00004 0.00007 -0.00004 -0.00002 0.00005 -0.00005 -0.00005 0.00010 -0.00003 0.00004 -0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 0.00018 -0.00014 -0.00004 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00005 -0.00004 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00042 0.00044 0.00044 0.00046 0.00001 0.00000 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.66795 1.87946 2.37831 2.77448 2.73827 2.69627 2.72290 2.70213 2.73928 2.73732 2.72501 2.70114 2.66804 2.81556 2.61221 2.06177 2.07244 2.64673 2.06657 2.64888 2.06736 2.64345 2.07187 2.67176 2.06376 2.06862 2.69222 2.07016 2.06971 1.87830 2.09351 2.11451 2.07517 2.07888 2.14844 2.05587 2.07191 2.07214 2.13914 2.08068 2.09512 2.10738 2.09632 2.13351 2.05336 2.11261 2.06544 2.10514 2.12855 2.06418 2.09045 2.12193 2.09273 2.06852 2.11848 2.10047 2.06423 2.10943 2.07156 2.10219 2.10688 2.07433 2.10198 2.09417 2.09750 2.09152 2.10255 2.09017 2.09047 2.08493 2.10321 2.09505 2.08075 1.95860 2.24383 0.00032 -3.14146 0.00010 3.14133 -3.14134 -0.00010 -3.14018 0.00088 0.00126 -3.14086 3.14072 -0.00083 -0.00072 3.14091 -0.00080 3.14142 3.14113 0.00016 -3.14127 -0.00011 -0.00003 3.14113 -0.00082 3.14027 3.14133 -0.00077 -0.00118 3.14035 3.13986 -0.00179 0.00053 -3.14052 3.14149 0.00044 -0.00018 3.14092 -3.14114 -0.00003 -0.00020 3.14097 -3.14131 -0.00014 -3.13646 0.00492 0.00464 -3.13716 0.00048 3.14152 -3.14105 -0.00001 -0.00031 -3.14124 3.14125 0.00031 -0.00009 3.14152 -3.14126 0.00035 0.00006 3.14137 -3.14103 0.00027 0.00078 -3.14147 -3.14039 0.00055 0.00007 -3.14123 -3.14154 0.00034</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">0.000041 0.000011 0.001006 0.000179</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">-3.038321e-08</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 27 17 4 5 10 6 11 7 8 9 12 13 17 9 18 19 14 20 15 21 16 22 14 23 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4119 0.9946 1.2585 1.4682 1.4491 1.4268 1.4409 1.4299 1.4496 1.4485 1.442 1.4294 1.4118 1.49 1.3824 1.091 1.0967 1.4006 1.0936 1.4017 1.094 1.3988 1.0964 1.4139 1.0921 1.0947 1.4246 1.0955 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">17 4 4 5 3 3 6 3 3 7 4 4 9 5 5 13 5 5 9 6 6 8 3 3 14 4 4 15 6 6 16 7 7 14 10 10 13 11 11 16 12 12 15 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 5 10 10 6 11 11 7 8 8 9 12 12 13 17 17 9 18 18 8 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 2 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.6204 119.9488 121.1548 118.8964 119.11 123.1031 117.787 118.7102 118.7256 122.5642 119.2142 120.0429 120.7429 120.1127 122.238 117.6493 121.0426 118.3437 120.6137 121.9587 118.271 119.7702 121.5798 119.9058 118.5144 121.3832 120.351 118.2658 120.8631 118.6895 120.4475 120.7137 118.8537 120.4325 119.9871 120.1796 119.8333 120.4685 119.759 119.7725 119.4554 120.5088 120.0358 119.2081 112.2276 128.5643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 5 5 10 10 4 4 10 10 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 9 9 5 5 17 17 5 5 13 13 5 5 18 18 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">17 17 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 7 6 11 6 11 7 8 7 8 14 20 14 20 9 12 9 12 15 21 15 21 13 17 13 17 9 18 9 18 8 19 8 19 16 22 16 22 14 23 14 23 1 2 1 2 6 19 6 19 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.0161 -179.9959 0.0057 179.9858 -179.9854 -0.0053 -179.9211 0.0499 0.0702 -179.9587 179.9517 -0.0461 -0.0395 179.9627 -0.046 179.9901 179.9729 0.009 -179.9816 -0.006 -0.0013 179.9743 -0.0461 179.9238 179.984 -0.046 -0.067 179.9318 179.9028 -0.0983 0.0306 -179.939 179.9943 0.0247 -0.0104 179.962 -179.9737 -0.0014 -0.0106 179.9653 -179.9819 -0.006 -179.7302 0.2565 0.2405 -179.7728 0.0271 179.9962 -179.9717 -0.0026 -0.0175 -179.9799 179.9803 0.0179 -0.0053 179.9958 -179.9814 0.0197 0.0038 179.9871 -179.9681 0.0153 0.043 -179.9944 -179.9325 0.0301 0.0041 -179.9794 -179.997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.49841"
                                 y3="0.255306"
                                 z3="-0.224754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.234993"
                                 y3="2.08148"
                                 z3="-0.116614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.20659"
                                 y3="-0.7243"
                                 z3="-0.064215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.610864"
                                 y3="-0.335287"
                                 z3="0.003992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.801602"
                                 y3="0.275573"
                                 z3="-0.074444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.949323"
                                 y3="1.036562"
                                 z3="0.059033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.170211"
                                 y3="-0.128221"
                                 z3="-0.14175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.408395"
                                 y3="1.667262"
                                 z3="-0.016517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.896946"
                                 y3="2.028745"
                                 z3="0.046723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.169855"
                                 y3="-2.090462"
                                 z3="-0.120756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.658911"
                                 y3="-1.295228"
                                 z3="0.017165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.313495"
                                 y3="1.426762"
                                 z3="0.125712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.504314"
                                 y3="-1.478979"
                                 z3="-0.196218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.499641"
                                 y3="-2.463572"
                                 z3="-0.185601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.980509"
                                 y3="-0.89935"
                                 z3="0.082299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.313029"
                                 y3="0.474333"
                                 z3="0.137176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.259198"
                                 y3="0.870377"
                                 z3="-0.155182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.197851"
                                 y3="2.430883"
                                 z3="-0.024975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.186029"
                                 y3="3.080074"
                                 z3="0.08999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.610293"
                                 y3="-2.857088"
                                 z3="-0.112581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.409859"
                                 y3="-2.356485"
                                 z3="-0.024914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.55944"
                                 y3="2.487343"
                                 z3="0.167632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.556232"
                                 y3="-1.78123"
                                 z3="-0.247837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.779615"
                                 y3="-3.515551"
                                 z3="-0.228732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.778799"
                                 y3="-1.640381"
                                 z3="0.092028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.360169"
                                 y3="0.768421"
                                 z3="0.188213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.240342"
                                 y3="0.918514"
                                 z3="-0.234375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/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">1.1326069 0.3113444 0.2442124</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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13229 0.85946 0.94676 0.88184 0.99093 1.20803 1.27031 0.21629 0.42487 0.52307 1.13243 0.85923 0.96912 0.84594 1.31365 1.07520 1.02891 0.45039 0.19055 0.37510 1.17430 0.81370 0.75210 0.44805 0.92189 0.92634 0.77810 -0.15836 -0.13873 0.21751 1.17430 0.81370 0.75138 0.45960 0.91813 0.92891 0.77965 -0.07761 -0.11783 0.21428 1.17432 0.81370 0.75252 0.47831 0.91984 0.93147 0.76703 -0.15847 -0.12390 0.20321 1.17432 0.81378 0.75560 0.43994 0.93045 0.92433 0.77067 -0.07176 -0.38375 0.20319 1.17426 0.81382 0.74952 0.44895 0.90714 0.91742 0.81710 -0.09085 -0.05268 0.24337 1.17432 0.81391 0.74898 0.57805 0.96608 0.92383 0.74732 0.11789 0.11498 0.22862 1.17436 0.81391 0.75186 0.55697 0.93967 0.93611 0.75137 0.17819 0.15531 0.24570 1.17435 0.81394 0.75483 0.54168 0.94882 0.93347 0.74303 0.14242 0.10735 0.23139 1.17433 0.81397 0.75154 0.52941 0.92984 0.94084 0.76480 0.02191 0.17433 0.24355 1.17435 0.81396 0.75339 0.54241 0.92260 0.94900 0.75933 0.07553 0.20812 0.24624 1.17438 0.81395 0.75505 0.57812 0.96718 0.92258 0.72739 0.15676 0.03184 0.21453 1.17435 0.81407 0.75134 0.53120 0.92606 0.94606 0.76082 -0.02672 0.14339 0.24355 1.17437 0.81408 0.75344 0.52762 0.93974 0.92770 0.75686 0.08301 0.05181 0.24151 1.17438 0.81411 0.75444 0.52728 0.94835 0.92010 0.75600 0.13806 -0.02652 0.24021 1.17455 0.81375 0.80582 0.20219 0.84891 0.89076 0.73992 0.10401 0.12765 0.16451 0.50440 0.19404 0.51792 0.24113 0.51976 0.25393 0.52169 0.25975 0.51918 0.23213 0.50999 0.20483 0.51806 0.24423 0.51895 0.24782 0.51907 0.24686 0.46995 0.14703</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8037 -1.7176 -0.0209</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8964</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.5600 -89.2031 -102.8405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8002 -0.9853 0.6075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9745 1.3314 -12.3059 -2.8002 -0.9853 0.6075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.8535 -33.2351 13.9520 -20.9851 4.4228 3.6531 13.8274 -0.1310 4.3470 -1.1125</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3340.8189 -1190.2369 -120.0924 95.9197 42.4841 -94.3928 -7.3294 86.7909 -20.8383 -869.9565 -768.1024 -257.3205 -6.6504 22.3813 7.4061</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="4.586797"
                                 y3="0.234194"
                                 z3="-0.235133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.264468"
                                 y3="2.117882"
                                 z3="-0.114227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.210064"
                                 y3="-0.736146"
                                 z3="-0.06306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.625636"
                                 y3="-0.352453"
                                 z3="0.00458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.816861"
                                 y3="0.286148"
                                 z3="-0.072966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.971165"
                                 y3="1.045317"
                                 z3="0.060232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.205854"
                                 y3="-0.122764"
                                 z3="-0.142064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.415505"
                                 y3="1.676678"
                                 z3="-0.014086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.919077"
                                 y3="2.031354"
                                 z3="0.049126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.181236"
                                 y3="-2.107071"
                                 z3="-0.120032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.692906"
                                 y3="-1.304002"
                                 z3="0.017918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.343043"
                                 y3="1.441279"
                                 z3="0.126293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.538739"
                                 y3="-1.493697"
                                 z3="-0.197213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.528785"
                                 y3="-2.483069"
                                 z3="-0.185753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.032738"
                                 y3="-0.897251"
                                 z3="0.082876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.365636"
                                 y3="0.486866"
                                 z3="0.137762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.324293"
                                 y3="0.861548"
                                 z3="-0.158543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.19386"
                                 y3="2.441193"
                                 z3="-0.020767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.199495"
                                 y3="3.090672"
                                 z3="0.093053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.580044"
                                 y3="-2.89211"
                                 z3="-0.112891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.478327"
                                 y3="-2.375937"
                                 z3="-0.023202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.580734"
                                 y3="2.51075"
                                 z3="0.16846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.591687"
                                 y3="-1.77866"
                                 z3="-0.249415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.803188"
                                 y3="-3.541899"
                                 z3="-0.228964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.829432"
                                 y3="-1.649106"
                                 z3="0.091512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.414878"
                                 y3="0.796749"
                                 z3="0.188712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.278305"
                                 y3="0.949037"
                                 z3="-0.241709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.304659 0.000000 4.897044 4.496717 0.000000 6.244673 5.479945 1.468210 0.000000 3.773780 3.057406 1.449054 2.525790 0.000000 6.614531 5.347213 2.508045 1.440920 2.892605 0.000000 2.409350 2.478293 2.493820 3.841169 1.449582 4.341984 0.000000 4.419197 2.884663 2.493081 2.878190 1.448491 2.469885 2.541599 0.000000 5.798727 4.187627 2.859080 2.486714 2.464575 1.441971 3.800260 1.382352 0.000000 4.990364 5.230352 1.426814 2.521706 2.476637 3.821371 2.834967 3.792475 4.285541 0.000000 7.444740 6.871467 2.548239 1.429925 3.854257 2.458048 5.041703 4.306703 3.777835 2.987414 0.000000 8.029324 6.646416 3.820025 2.486318 4.321902 1.429406 5.771353 3.768528 2.495948 5.007196 2.823294 0.000000 2.679848 3.684708 2.854435 4.322636 2.479546 5.181901 1.411846 3.820070 4.944002 2.437213 5.239501 6.581345 0.000000 4.091136 4.917974 2.467871 3.811315 2.861489 4.975909 2.455885 4.309566 5.140740 1.400564 4.387978 6.263593 1.413859 0.000000 8.699291 7.898044 3.828849 2.469225 4.994329 2.832696 6.290505 5.140173 4.274664 4.388897 1.401719 2.438501 6.604431 5.789431 0.000000 8.963757 7.806548 4.336458 2.868761 5.190661 2.459953 6.605636 4.929302 3.777839 5.241089 2.453486 1.398832 7.190635 6.608280 1.424645 0.000000 1.411862 1.258538 3.879874 5.099236 2.574029 5.303160 1.489982 3.024294 4.406559 4.323539 6.397455 6.698552 2.483096 3.796190 7.568194 7.704751 0.000000 4.053248 2.097781 3.473942 3.969214 2.188395 3.460117 2.759117 1.091038 2.153452 4.660684 5.397678 4.648112 4.162114 4.938397 6.202683 5.895127 2.655750 0.000000 6.461296 4.573429 3.955740 3.470524 3.458122 2.186327 4.688055 2.149205 1.096686 5.382226 4.642099 2.704885 5.922422 6.211911 4.891922 4.099543 5.049451 2.482524 0.000000 6.040278 6.315085 2.188048 2.748985 3.471925 4.179537 3.928277 4.677041 4.937782 1.093565 2.646391 5.144866 3.418988 2.149368 3.992353 5.080454 5.416261 5.621330 6.018290 0.000000 7.534830 7.292626 2.799200 2.195983 4.236441 3.459647 5.199276 4.979763 4.675543 2.674872 1.093975 3.916788 5.097016 4.011838 2.148013 3.432708 6.646053 6.057203 5.615402 1.969253 0.000000 8.488472 6.862292 4.685867 3.470907 4.934164 2.179431 6.365252 4.086432 2.707117 5.963214 3.919596 1.096377 7.322381 7.153382 3.438910 2.170972 7.106771 4.778848 2.451998 6.186614 5.013157 0.000000 2.245446 3.912593 3.946501 5.414706 3.463268 6.246283 2.161954 4.699242 5.912049 3.428669 6.308159 7.655041 1.092075 2.180782 7.682392 8.282602 2.655269 4.858911 6.839817 4.319925 6.103522 8.367633 0.000000 4.691204 5.846506 3.457305 4.688704 3.956150 5.947431 3.443861 5.404201 6.208801 2.168254 5.028320 7.172306 2.176506 1.094662 6.414783 7.376979 4.659299 6.017643 7.287716 2.472952 4.442204 8.110433 2.511605 0.000000 9.608271 8.929935 4.711257 3.457336 5.971003 3.928179 7.202744 6.211389 5.370145 5.035998 2.165469 3.429438 7.375463 6.418667 1.095482 2.186235 8.535170 7.281703 5.970087 4.432170 2.463562 4.343912 8.429012 6.904854 0.000000 10.026445 8.784544 5.431689 3.963953 6.258095 3.455062 7.683129 5.899895 4.664328 6.312209 3.442594 2.170671 8.285837 7.688425 2.188869 1.095232 8.746307 6.813478 4.800071 6.088864 4.328300 2.510436 9.377787 8.432010 2.516824 0.000000 0.994600 2.331949 5.744036 7.029860 4.513577 7.256394 3.255555 4.922205 6.297899 5.944301 8.287569 8.643227 3.670715 5.083443 9.497876 9.662463 1.957737 4.354083 6.830853 7.006516 8.442069 9.004985 3.207035 5.678478 10.441634 10.702925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1136547 0.3028307 0.2380888</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6823 LenP2D= 23247.</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= 190 RedAO= T EigKep= 1.95D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-726.871091665759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.959713003515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088621337756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.040952181545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081239178030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.481022039447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.559930142098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.077599522087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.596577482639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.128376915351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050777393265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.130991167469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002614252118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131352662517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361495048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131380412393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027749876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131384219664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003807271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276026520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108193145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131275930839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276216473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276290359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276303468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276304454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276304493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.131276304500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-727.131276305</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">7.243185286028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.849310144897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320416254679e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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">-3.16185719e-01 -6.75736776e-01 -8.20348393e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023555067 -0.020427556 -0.001602488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012711131 0.071560604 0.002732902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010007841 -0.005646761 0.000210872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004852469 -0.012196857 -0.000520753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008221 0.011814580 0.000332146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485964 0.016332408 0.000374963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993636 0.008957018 0.000239748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025295651 0.003401325 -0.000900178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023158013 0.000617461 0.000903112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012628160 -0.002408813 0.000440845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010154095 -0.006109047 -0.000561494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913356 0.008332695 0.000017041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011537671 -0.011824860 -0.000793034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007708812 -0.007875559 -0.000508328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012120491 -0.003233649 0.000387003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012305723 -0.002343995 0.000394210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010766152 -0.048924911 -0.001941703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003538287 -0.003661783 0.000024923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321967 0.003474957 0.000122647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002569520 -0.001285415 -0.000122460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002790023 -0.001851480 0.000041661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619035 0.004456945 0.000165117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002247320 0.002555200 0.000173194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000496687 -0.003543030 -0.000123769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659091 -0.003400860 0.000004135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004209971 0.001741444 0.000218996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006020246 0.001489941 0.000290694</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071560604</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012198677</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">-727.140195060182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220692765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025632583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140219840938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000851828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220942042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220945760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220968491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220970156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220970174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140220970189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-727.140220970</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">7.235251298839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.823394296984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.307909715665e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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="190">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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 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 V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.807842 -18.766056 -10.040144 -9.935962 -9.934715 -9.931652 -9.927503 -9.922804 -9.922742 -9.920478 -9.918625 -9.914663 -9.914106 -9.913749 -9.912625 -9.911841 -9.903041 -1.015163 -0.932349 -0.812359 -0.783139 -0.741426 -0.722666 -0.698230 -0.672808 -0.659264 -0.607155 -0.580114 -0.569038 -0.552769 -0.527403 -0.489653 -0.484845 -0.457320 -0.441737 -0.435229 -0.423098 -0.412466 -0.399971 -0.394439 -0.386659 -0.385920 -0.368269 -0.363880 -0.359846 -0.341575 -0.336234 -0.327244 -0.324137 -0.304656 -0.294375 -0.288940 -0.274891 -0.265621 -0.247085 -0.230015 -0.215544 -0.202981 -0.102433 -0.075053 -0.049706 -0.031039 0.009424 0.026323 0.041313 0.084220 0.087266 0.099659 0.109125 0.124680 0.127437 0.131326 0.135002 0.148862 0.149541 0.162898 0.176316 0.191963 0.193549 0.204817 0.210163 0.215205 0.227402 0.237978 0.247371 0.250011 0.253402 0.261841 0.267154 0.279287 0.284504 0.285372 0.302542 0.316007 0.318619 0.323593 0.329830 0.332347 0.348202 0.353556 0.357979 0.362202 0.364234 0.368081 0.371889 0.373596 0.387233 0.388392 0.400875 0.402700 0.407764 0.409913 0.416367 0.425535 0.429939 0.435029 0.455203 0.474847 0.476289 0.486561 0.493655 0.497803 0.524633 0.541275 0.556953 0.569329 0.581736 0.596824 0.599062 0.606548 0.618929 0.637148 0.650399 0.653027 0.659059 0.660806 0.693773 0.709526 0.755167 0.788197 0.788473 0.814095 0.825961 0.839517 0.842280 0.881522 0.906190 0.938016 0.942018 0.950752 0.966577 0.986632 0.996529 1.011774 1.017375 1.047085 1.054651 1.082042 1.130729 1.142322 1.159803 1.194921 1.201724 1.239351 1.276541 1.306167 1.315168 1.400404 1.433921 1.443794 1.505959 1.617015 1.758256 22.231380 22.445650 22.493308 22.506987 22.565991 22.586379 22.605208 22.629415 22.671812 22.686372 22.714945 22.750554 22.765919 22.777717 22.798553 41.466471 41.553197</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.116221 29.116877 15.956745 15.953677 15.953889 15.953403 15.953293 15.953099 15.953763 15.953828 15.954806 15.955126 15.954385 15.955538 15.954327 15.953594 15.953055 2.495568 2.851427 1.481495 1.507277 1.528903 1.609435 1.630699 1.672937 1.659763 1.700302 1.514101 1.515888 1.484412 1.698406 1.397413 1.323649 1.350372 1.466926 1.234100 1.853890 1.752071 1.444213 1.377950 1.376947 1.493556 1.415137 1.002191 1.583157 1.851996 1.486229 1.051272 1.575655 1.577963 1.509965 1.083422 2.292063 1.193843 1.211420 2.466371 1.253445 1.241117 1.674121 1.401209 1.615925 1.500848 1.825019 1.582584 1.606775 1.255948 1.792670 1.258394 1.286610 1.127754 1.264636 1.640173 1.441015 1.907959 1.934225 1.386668 1.378711 1.422553 1.376290 1.366552 1.431088 1.309525 1.227232 1.204992 1.244796 1.970330 1.342199 1.283542 1.278839 1.373125 1.313063 1.844081 1.331910 1.392291 1.665802 1.969318 2.010937 1.470461 1.481544 1.907071 1.793627 1.588497 1.455076 2.106649 2.010151 1.419348 1.629715 2.082115 2.149659 1.448470 2.124731 2.395429 1.515144 2.000918 1.523523 2.246041 2.167253 2.304818 1.862060 1.533928 2.351343 1.556016 2.221897 1.575290 2.419990 2.362216 2.383851 1.532443 2.241054 3.067576 2.402433 2.708570 2.645258 2.981215 2.586695 2.675665 2.403392 3.196114 2.262364 2.611954 2.355042 2.335300 2.603511 2.617434 2.401353 2.447743 2.892037 2.978220 2.878527 3.003189 2.918584 2.901476 2.845722 2.899560 2.918800 2.857973 2.850684 2.823335 2.624565 3.028606 2.739038 2.960184 2.966496 3.042446 2.822252 2.917260 2.902023 2.893479 2.896825 2.956212 2.899925 4.758240 5.152199 57.413446 57.406926 57.403408 57.404425 57.401189 57.405662 57.404023 57.409903 57.403510 57.403501 57.402910 57.398909 57.383745 57.397611 57.374964 105.852510 105.840364</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.235251298839D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1364.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T16:32:25.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.453856 -0.240524 0.265098 0.155508 0.241973 0.443244 0.071962 -0.413983 -0.503446 -0.391269 -0.344519 -0.444934 -0.341779 -0.264121 -0.270139 -0.246415 0.127921 0.301561 0.240951 0.226310 0.218563 0.248687 0.285178 0.237714 0.233225 0.234070 0.383019</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="53">-9.93165 -9.92750 -9.92280 -9.92274 -9.92048 -9.91862 -9.91466 -9.91411 -9.91375 -9.91262 -9.91184 -9.90304 -1.01516 -0.93235 -0.81236 -0.78314 -0.74143 -0.72267 -0.69823 -0.67281 -0.65926 -0.60716 -0.58011 -0.56904 -0.55277 -0.52740 -0.48965 -0.48484 -0.45732 -0.44174 -0.43523 -0.42310 -0.41247 -0.39997 -0.39444 -0.38666 -0.38592 -0.36827 -0.36388 -0.35985 -0.34157 -0.33623 -0.32724 -0.32414 -0.30466 -0.29438 -0.28894 -0.27489 -0.26562 -0.24709 -0.23001 -0.21554 -0.20298</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.10243 -0.07505 -0.04971 -0.03104 0.00942 0.02632 0.04131 0.08422 0.08727 0.09966 0.10913 0.12468 0.12744 0.13133 0.13500 0.14886 0.14954 0.16290 0.17632 0.19196 0.19355 0.20482 0.21016 0.21520 0.22740 0.23798 0.24737 0.25001 0.25340 0.26184 0.26715 0.27929 0.28450 0.28537 0.30254 0.31601 0.31862 0.32359 0.32983 0.33235 0.34820 0.35356 0.35798 0.36220 0.36423 0.36808 0.37189 0.37360 0.38723 0.38839 0.40088 0.40270 0.40776 0.40991 0.41637 0.42554 0.42994 0.43503 0.45520 0.47485 0.47629 0.48656 0.49365 0.49780 0.52463 0.54128 0.55695 0.56933 0.58174 0.59682 0.59906 0.60655 0.61893 0.63715 0.65040 0.65303 0.65906 0.66081 0.69377 0.70953 0.75517 0.78820 0.78847 0.81410 0.82596 0.83952 0.84228 0.88152 0.90619 0.93802 0.94202 0.95075 0.96658 0.98663 0.99653 1.01177 1.01738 1.04708 1.05465 1.08204 1.13073 1.14232 1.15980 1.19492 1.20172 1.23935 1.27654 1.30617 1.31517 1.40040 1.43392 1.44379 1.50596 1.61702 1.75826 22.23138 22.44565 22.49331 22.50699 22.56599 22.58638 22.60521 22.62942 22.67181 22.68637 22.71495 22.75055 22.76592 22.77772 22.79855 41.46647 41.55320</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">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|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|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-18.80784 -18.76606 -10.04014 -9.93596 -9.93472 -9.93165 -9.92750 -9.92280 -9.92274 -9.92048 -9.91862 -9.91466 -9.91411 -9.91375 -9.91262 -9.91184 -9.90304 -1.01516 -0.93235 -0.81236 -0.78314 -0.74143 -0.72267 -0.69823 -0.67281 -0.65926 -0.60716 -0.58011 -0.56904 -0.55277 -0.52740 -0.48965 -0.48484 -0.45732 -0.44174 -0.43523 -0.42310 -0.41247 -0.39997 -0.39444 -0.38666 -0.38592 -0.36827 -0.36388 -0.35985 -0.34157 -0.33623 -0.32724 -0.32414 -0.30466 -0.29438 -0.28894 -0.27489 -0.26562 -0.24709 -0.23001 -0.21554 -0.20298 -0.10243 -0.07505 -0.04971 -0.03104 0.00942 0.02632 0.04131 0.08422 0.08727 0.09966 0.10913 0.12468 0.12744 0.13133 0.13500 0.14886 0.14954 0.16290 0.17632 0.19196 0.19355 0.20482 0.21016 0.21520 0.22740 0.23798 0.24737 0.25001 0.25340 0.26184 0.26715 0.27929 0.28450 0.28537 0.30254 0.31601 0.31862 0.32359 0.32983 0.33235 0.34820 0.35356 0.35798 0.36220 0.36423 0.36808 0.37189 0.37360 0.38723 0.38839 0.40088 0.40270 0.40776 0.40991 0.41637 0.42554 0.42994 0.43503 0.45520 0.47485 0.47629 0.48656 0.49365 0.49780 0.52463 0.54128 0.55695 0.56933 0.58174 0.59682 0.59906 0.60655 0.61893 0.63715 0.65040 0.65303 0.65906 0.66081 0.69377 0.70953 0.75517 0.78820 0.78847 0.81410 0.82596 0.83952 0.84228 0.88152 0.90619 0.93802 0.94202 0.95075 0.96658 0.98663 0.99653 1.01177 1.01738 1.04708 1.05465 1.08204 1.13073 1.14232 1.15980 1.19492 1.20172 1.23935 1.27654 1.30617 1.31517 1.40040 1.43392 1.44379 1.50596 1.61702 1.75826 22.23138 22.44565 22.49331 22.50699 22.56599 22.58638 22.60521 22.62942 22.67181 22.68637 22.71495 22.75055 22.76592 22.77772 22.79855 41.46647 41.55320</array>
                        <matrix cols="190"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="190">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13236 0.85938 0.95204 0.89407 0.98823 1.18456 1.27213 0.22922 0.41271 0.52266 1.13252 0.85916 0.97294 0.86641 1.30694 1.04416 1.02676 0.46177 0.20894 0.38899 1.17434 0.81374 0.75004 0.47933 0.91139 0.91744 0.77499 -0.16680 -0.13369 0.22068 1.17434 0.81374 0.74964 0.48863 0.91083 0.91843 0.77520 -0.08821 -0.12776 0.21654 1.17437 0.81374 0.75116 0.50537 0.90585 0.92504 0.76149 -0.17664 -0.12156 0.20661 1.17435 0.81380 0.75493 0.45445 0.92632 0.91583 0.76783 -0.08092 -0.37555 0.20652 1.17431 0.81387 0.74746 0.47800 0.89516 0.90862 0.81185 -0.10840 -0.05606 0.24729 1.17435 0.81393 0.74993 0.58828 0.95725 0.92332 0.74234 0.12698 0.11989 0.23212 1.17438 0.81394 0.75171 0.57153 0.93176 0.93398 0.74588 0.17451 0.15055 0.24900 1.17438 0.81396 0.75482 0.55638 0.94207 0.93023 0.73799 0.14333 0.10681 0.23491 1.17436 0.81400 0.75094 0.54580 0.91970 0.93742 0.76144 0.02385 0.17462 0.24773 1.17438 0.81399 0.75282 0.55895 0.91515 0.94281 0.75541 0.07395 0.20291 0.24938 1.17440 0.81396 0.75593 0.58467 0.96608 0.91548 0.72304 0.15368 0.03858 0.21938 1.17438 0.81409 0.75133 0.53902 0.91773 0.94155 0.75815 -0.02602 0.13935 0.24628 1.17441 0.81411 0.75383 0.53621 0.93041 0.92227 0.75211 0.08103 0.04875 0.24546 1.17441 0.81413 0.75428 0.53887 0.94206 0.91303 0.75170 0.13425 -0.01926 0.24339 1.17465 0.81378 0.80343 0.25946 0.83445 0.87312 0.72538 0.10401 0.11653 0.17687 0.50688 0.18689 0.51539 0.24705 0.51915 0.25146 0.51959 0.26115 0.51601 0.23854 0.51151 0.20356 0.51547 0.25006 0.51597 0.25462 0.51580 0.25258 0.47214 0.14400</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.447353 -0.268593 0.258544 0.168626 0.254583 0.442422 0.087898 -0.428395 -0.497243 -0.394873 -0.349866 -0.439755 -0.345198 -0.255862 -0.258598 -0.246858 0.118326 0.306231 0.237558 0.229389 0.219262 0.245449 0.284930 0.234477 0.229418 0.231624 0.383857</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.29541859e-01 -7.20251440e-01 -6.49703219e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0918 -1.8307 -0.0165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1316</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.0553 -89.0782 -103.5468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0924 -1.0025 0.6336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8381 1.8153 -12.6534 -3.0924 -1.0025 0.6336</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.9212 -34.8790 14.0635 -23.2786 4.0967 3.8541 13.2859 -0.1943 4.3557 -1.2402</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3465.0663 -1205.5027 -121.9492 100.9787 44.5608 -96.5561 -7.2026 89.8410 -21.2941 -892.0609 -793.6568 -262.2484 -7.1073 22.9365 7.9360</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">-727.140221</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.275E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.896E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.0578858,1.3496106,-9.4074964,-2.2990867,-0.7453241,0.4710538</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4295419 -0.7202514 -0.006497</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="4.5867966"
                        y3="0.23419374"
                        z3="-0.23513315">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025542 0.000007105 0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022194 0.000027797 0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006735 0.000003584 0.000002944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021167 0.000018269 0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007218 -0.000045467 -0.000003281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026611 -0.000027938 -0.000006823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019599 0.000055947 0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000044200 0.000030472 -0.000006423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000049434 0.000012125 -0.000012228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022854 0.000009472 0.000010457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020916 -0.000006502 0.000000734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000030612 0.000008179 -0.000012630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028440 -0.000031291 0.000015139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000045674 0.000020533 0.000012085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008483 -0.000003287 -0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004434 -0.000019450 -0.000009508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000040823 -0.000029422 -0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000046 -0.000002945 -0.000006438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012021 0.000001187 -0.000014945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006575 -0.000005195 0.000012309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016214 -0.000015917 0.000004899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008564 0.000002937 -0.000015820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016417 0.000008394 0.000011901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001036 -0.000002875 0.000018597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004486 -0.000009890 -0.000000877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006313 0.000003062 -0.000011543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021813 -0.000008886 0.000006116</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26446813"
                        y3="2.11788199"
                        z3="-0.11422743"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21006388"
                        y3="-0.73614579"
                        z3="-0.06305953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.62563622"
                        y3="-0.35245337"
                        z3="0.00458028"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81686061"
                        y3="0.28614802"
                        z3="-0.07296559"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97116477"
                        y3="1.04531743"
                        z3="0.0602319"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20585432"
                        y3="-0.12276449"
                        z3="-0.14206372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.41550467"
                        y3="1.67667818"
                        z3="-0.01408579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.91907687"
                        y3="2.03135355"
                        z3="0.04912567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18123624"
                        y3="-2.10707132"
                        z3="-0.12003156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69290599"
                        y3="-1.30400163"
                        z3="0.01791783"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34304336"
                        y3="1.44127926"
                        z3="0.12629316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.53873907"
                        y3="-1.49369665"
                        z3="-0.19721298"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.52878451"
                        y3="-2.48306945"
                        z3="-0.18575317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03273779"
                        y3="-0.89725104"
                        z3="0.08287639"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36563569"
                        y3="0.48686583"
                        z3="0.13776158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.32429302"
                        y3="0.86154768"
                        z3="-0.15854276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.19385973"
                        y3="2.44119347"
                        z3="-0.02076689"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.19949507"
                        y3="3.09067212"
                        z3="0.09305263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.58004392"
                        y3="-2.89211049"
                        z3="-0.11289141"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4783267"
                        y3="-2.37593723"
                        z3="-0.0232021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5807341"
                        y3="2.51074974"
                        z3="0.16845971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.59168691"
                        y3="-1.7786597"
                        z3="-0.2494154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80318802"
                        y3="-3.54189938"
                        z3="-0.22896436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82943156"
                        y3="-1.64910629"
                        z3="0.09151152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.41487771"
                        y3="0.79674938"
                        z3="0.18871183"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.27830481"
                        y3="0.94903746"
                        z3="-0.24170867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10O2)]</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="4.5868"
                        y3="0.23419"
                        z3="-0.23513"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26447"
                        y3="2.11788"
                        z3="-0.11423"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21006"
                        y3="-0.73615"
                        z3="-0.06306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.62564"
                        y3="-0.35245"
                        z3="0.00458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81686"
                        y3="0.28615"
                        z3="-0.07297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97117"
                        y3="1.04532"
                        z3="0.06023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20585"
                        y3="-0.12276"
                        z3="-0.14206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.41551"
                        y3="1.67668"
                        z3="-0.01409"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.91908"
                        y3="2.03135"
                        z3="0.04913"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18124"
                        y3="-2.10707"
                        z3="-0.12003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69291"
                        y3="-1.3040"
                        z3="0.01792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34304"
                        y3="1.44128"
                        z3="0.12629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.53874"
                        y3="-1.4937"
                        z3="-0.19721"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.52879"
                        y3="-2.48307"
                        z3="-0.18575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03274"
                        y3="-0.89725"
                        z3="0.08288"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36564"
                        y3="0.48687"
                        z3="0.13776"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.32429"
                        y3="0.86155"
                        z3="-0.15854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.19386"
                        y3="2.44119"
                        z3="-0.02077"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1995"
                        y3="3.09067"
                        z3="0.09305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.58004"
                        y3="-2.89211"
                        z3="-0.11289"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47833"
                        y3="-2.37594"
                        z3="-0.0232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.58073"
                        y3="2.51075"
                        z3="0.16846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.59169"
                        y3="-1.77866"
                        z3="-0.24942"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80319"
                        y3="-3.5419"
                        z3="-0.22896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82943"
                        y3="-1.64911"
                        z3="0.09151"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.41488"
                        y3="0.79675"
                        z3="0.18871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.27831"
                        y3="0.94904"
                        z3="-0.24171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C15H10O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/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-17152.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=000284068-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000080 0.000025 0.013883 0.002874</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">-3.471449e-07</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">1064.8192212608</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="4.586797"
                                 y3="0.234194"
                                 z3="-0.235133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.264468"
                                 y3="2.117882"
                                 z3="-0.114227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.210064"
                                 y3="-0.736146"
                                 z3="-0.06306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.625636"
                                 y3="-0.352453"
                                 z3="0.00458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.816861"
                                 y3="0.286148"
                                 z3="-0.072966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.971165"
                                 y3="1.045317"
                                 z3="0.060232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.205854"
                                 y3="-0.122764"
                                 z3="-0.142064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.415505"
                                 y3="1.676678"
                                 z3="-0.014086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.919077"
                                 y3="2.031354"
                                 z3="0.049126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.181236"
                                 y3="-2.107071"
                                 z3="-0.120032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.692906"
                                 y3="-1.304002"
                                 z3="0.017918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.343043"
                                 y3="1.441279"
                                 z3="0.126293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.538739"
                                 y3="-1.493697"
                                 z3="-0.197213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.528785"
                                 y3="-2.483069"
                                 z3="-0.185753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.032738"
                                 y3="-0.897251"
                                 z3="0.082876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.365636"
                                 y3="0.486866"
                                 z3="0.137762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.324293"
                                 y3="0.861548"
                                 z3="-0.158543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.19386"
                                 y3="2.441193"
                                 z3="-0.020767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.199495"
                                 y3="3.090672"
                                 z3="0.093053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.580044"
                                 y3="-2.89211"
                                 z3="-0.112891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.478327"
                                 y3="-2.375937"
                                 z3="-0.023202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.580734"
                                 y3="2.51075"
                                 z3="0.16846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.591687"
                                 y3="-1.77866"
                                 z3="-0.249415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.803188"
                                 y3="-3.541899"
                                 z3="-0.228964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.829432"
                                 y3="-1.649106"
                                 z3="0.091512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.414878"
                                 y3="0.796749"
                                 z3="0.188712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.278305"
                                 y3="0.949037"
                                 z3="-0.241709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.304659 0.000000 4.897044 4.496717 0.000000 6.244673 5.479944 1.468210 0.000000 3.773780 3.057406 1.449054 2.525790 0.000000 6.614531 5.347213 2.508045 1.440919 2.892606 0.000000 2.409351 2.478292 2.493820 3.841169 1.449581 4.341984 0.000000 4.419197 2.884663 2.493081 2.878190 1.448491 2.469885 2.541598 0.000000 5.798727 4.187627 2.859081 2.486714 2.464575 1.441971 3.800259 1.382353 0.000000 4.990364 5.230352 1.426814 2.521706 2.476637 3.821371 2.834967 3.792475 4.285541 0.000000 7.444740 6.871467 2.548239 1.429926 3.854258 2.458048 5.041703 4.306704 3.777836 2.987414 0.000000 8.029324 6.646416 3.820025 2.486318 4.321902 1.429405 5.771352 3.768528 2.495948 5.007195 2.823294 0.000000 2.679848 3.684708 2.854435 4.322635 2.479546 5.181902 1.411847 3.820070 4.944002 2.437213 5.239501 6.581345 0.000000 4.091136 4.917973 2.467871 3.811315 2.861489 4.975909 2.455885 4.309566 5.140740 1.400565 4.387979 6.263592 1.413858 0.000000 8.699292 7.898044 3.828850 2.469226 4.994330 2.832696 6.290505 5.140173 4.274664 4.388897 1.401719 2.438501 6.604431 5.789432 0.000000 8.963758 7.806548 4.336458 2.868762 5.190662 2.459953 6.605636 4.929302 3.777839 5.241089 2.453487 1.398832 7.190635 6.608281 1.424645 0.000000 1.411862 1.258538 3.879874 5.099236 2.574029 5.303160 1.489982 3.024294 4.406559 4.323539 6.397455 6.698551 2.483097 3.796189 7.568194 7.704751 0.000000 4.053248 2.097780 3.473942 3.969214 2.188395 3.460118 2.759116 1.091038 2.153452 4.660683 5.397678 4.648112 4.162114 4.938396 6.202683 5.895127 2.655749 0.000000 6.461296 4.573429 3.955740 3.470524 3.458122 2.186328 4.688054 2.149205 1.096685 5.382226 4.642099 2.704885 5.922422 6.211911 4.891922 4.099543 5.049451 2.482524 0.000000 6.040279 6.315085 2.188047 2.748985 3.471925 4.179536 3.928276 4.677040 4.937782 1.093565 2.646391 5.144865 3.418988 2.149368 3.992353 5.080454 5.416261 5.621329 6.018290 0.000000 7.534831 7.292626 2.799200 2.195983 4.236442 3.459646 5.199276 4.979763 4.675543 2.674872 1.093974 3.916787 5.097017 4.011838 2.148013 3.432708 6.646053 6.057203 5.615402 1.969253 0.000000 8.488472 6.862292 4.685867 3.470907 4.934165 2.179431 6.365251 4.086432 2.707116 5.963214 3.919596 1.096377 7.322381 7.153382 3.438910 2.170972 7.106771 4.778848 2.451998 6.186614 5.013157 0.000000 2.245446 3.912593 3.946502 5.414706 3.463268 6.246283 2.161955 4.699242 5.912049 3.428669 6.308160 7.655040 1.092075 2.180782 7.682393 8.282602 2.655269 4.858911 6.839817 4.319925 6.103522 8.367633 0.000000 4.691204 5.846505 3.457305 4.688704 3.956150 5.947430 3.443861 5.404200 6.208801 2.168254 5.028319 7.172305 2.176505 1.094662 6.414783 7.376979 4.659299 6.017642 7.287716 2.472952 4.442204 8.110433 2.511605 0.000000 9.608272 8.929935 4.711258 3.457336 5.971004 3.928178 7.202744 6.211389 5.370145 5.035998 2.165469 3.429437 7.375463 6.418668 1.095482 2.186235 8.535171 7.281703 5.970087 4.432171 2.463562 4.343912 8.429013 6.904855 0.000000 10.026446 8.784544 5.431689 3.963953 6.258096 3.455062 7.683129 5.899896 4.664329 6.312209 3.442595 2.170672 8.285838 7.688425 2.188869 1.095232 8.746307 6.813479 4.800072 6.088864 4.328299 2.510437 9.377788 8.432010 2.516824 0.000000 0.994599 2.331950 5.744036 7.029860 4.513577 7.256394 3.255556 4.922205 6.297900 5.944301 8.287569 8.643227 3.670715 5.083442 9.497876 9.662463 1.957737 4.354083 6.830853 7.006515 8.442069 9.004985 3.207035 5.678478 10.441634 10.702926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10O2</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="4.526722"
                                 y3="-0.093547"
                                 z3="0.00708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.236511"
                                 y3="-2.00318"
                                 z3="-0.003389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.290686"
                                 y3="0.785967"
                                 z3="-0.001381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.700315"
                                 y3="0.375376"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.754979"
                                 y3="-0.217199"
                                 z3="-0.001763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.021275"
                                 y3="-1.029343"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137635"
                                 y3="0.218171"
                                 z3="-0.000988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.377981"
                                 y3="-1.615769"
                                 z3="-0.002262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.951109"
                                 y3="-1.995792"
                                 z3="-0.00099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.07656"
                                 y3="2.164708"
                                 z3="-0.001789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.785085"
                                 y3="1.307021"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.386957"
                                 y3="-1.451373"
                                 z3="0.001482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.446451"
                                 y3="1.59583"
                                 z3="-0.000869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.418301"
                                 y3="2.566347"
                                 z3="-0.001723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.118504"
                                 y3="0.874809"
                                 z3="0.001645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.427073"
                                 y3="-0.516017"
                                 z3="0.002188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.274269"
                                 y3="-0.745214"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.170313"
                                 y3="-2.365818"
                                 z3="-0.003691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.212958"
                                 y3="-3.060758"
                                 z3="-0.001462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.699119"
                                 y3="2.935556"
                                 z3="-0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.589361"
                                 y3="2.383344"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.605859"
                                 y3="-2.525675"
                                 z3="0.001359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.495061"
                                 y3="1.90086"
                                 z3="0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.674122"
                                 y3="3.630696"
                                 z3="-0.00171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.928994"
                                 y3="1.611821"
                                 z3="0.002242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.47146"
                                 y3="-0.845847"
                                 z3="0.002878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.231347"
                                 y3="-0.795496"
                                 z3="0.007531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1136548 0.3028307 0.2380888</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= 7503 NPrTT= 39168 LenC2= 6823 LenP2D= 23247.</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= 190 RedAO= T EigKep= 1.95D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-726.887401194156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.968330339885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080929145729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.017121798775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048791458890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.577518643341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.439603155433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.103324744600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.525806101259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.137526384388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034201639788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140163011492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002636627104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140274222081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111210589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140288623022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014400941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140292419207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003796185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227645105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064774102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227448884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000196221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227819105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227855457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227879067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227879809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227879861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.140227879881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-727.140227880</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">7.235250181230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.823393897073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.307909429810e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523632 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=168121559.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 9.37D+02 2.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 1.60D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 1.25D+00 9.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 9.54D-04 4.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 2.37D-07 5.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 1.70D-11 4.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 3.36D-15 4.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 414 with 84 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 180.37 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">288.657 9.052 188.881 -0.030 0.009 63.560</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">590.248 25.015 457.958 -0.113 0.095 95.546</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">PT1594.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T16:40:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.80784 -18.76606 -10.04014 -9.93596 -9.93472 -9.93166 -9.92751 -9.92281 -9.92275 -9.92048 -9.91863 -9.91467 -9.91411 -9.91375 -9.91263 -9.91185 -9.90305 -1.01516 -0.93235 -0.81236 -0.78314 -0.74143 -0.72267 -0.69823 -0.67281 -0.65927 -0.60716 -0.58012 -0.56904 -0.55277 -0.52740 -0.48965 -0.48485 -0.45732 -0.44174 -0.43523 -0.42310 -0.41247 -0.39997 -0.39444 -0.38666 -0.38592 -0.36827 -0.36389 -0.35985 -0.34158 -0.33624 -0.32725 -0.32414 -0.30466 -0.29438 -0.28895 -0.27489 -0.26562 -0.24709 -0.23002 -0.21555 -0.20298</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.10243 -0.07506 -0.04971 -0.03105 0.00942 0.02632 0.04131 0.08421 0.08726 0.09965 0.10912 0.12467 0.12743 0.13132 0.13500 0.14886 0.14954 0.16289 0.17631 0.19195 0.19354 0.20480 0.21014 0.21518 0.22739 0.23796 0.24731 0.25000 0.25337 0.26183 0.26713 0.27928 0.28446 0.28536 0.30250 0.31599 0.31862 0.32358 0.32984 0.33232 0.34818 0.35354 0.35798 0.36219 0.36423 0.36807 0.37189 0.37358 0.38723 0.38838 0.40088 0.40267 0.40776 0.40991 0.41635 0.42552 0.42994 0.43503 0.45520 0.47485 0.47628 0.48657 0.49366 0.49782 0.52464 0.54128 0.55696 0.56933 0.58175 0.59682 0.59908 0.60655 0.61893 0.63715 0.65040 0.65303 0.65906 0.66081 0.69379 0.70953 0.75518 0.78820 0.78848 0.81413 0.82596 0.83952 0.84230 0.88154 0.90618 0.93801 0.94201 0.95074 0.96656 0.98659 0.99652 1.01177 1.01737 1.04708 1.05466 1.08201 1.13069 1.14225 1.15977 1.19488 1.20169 1.23934 1.27653 1.30616 1.31514 1.40040 1.43392 1.44379 1.50596 1.61701 1.75825 22.23138 22.44565 22.49330 22.50698 22.56599 22.58637 22.60520 22.62941 22.67181 22.68637 22.71494 22.75055 22.76592 22.77771 22.79855 41.46647 41.55320</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.447352 -0.268597 0.258471 0.168594 0.254539 0.442470 0.087922 -0.428396 -0.497229 -0.394879 -0.349858 -0.439748 -0.345186 -0.255861 -0.258597 -0.246861 0.118327 0.306245 0.237563 0.229397 0.219265 0.245453 0.284935 0.234484 0.229414 0.231628 0.383858</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.063494 -0.268597 0.258471 0.168594 0.254539 0.442470 0.087922 -0.122151 -0.259666 -0.165482 -0.130593 -0.194295 -0.060252 -0.021377 -0.029183 -0.015233 0.118327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.42480701e-01 7.12370476e-01 1.91815693e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88657034e+02 9.05170253e+00 1.88880961e+02 -3.04477900e-02 9.36148395e-03 6.35598016e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 -0.0003 0.0005 6.6875 7.3751 15.8938 38.0341 55.3520 103.7648</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">37.9523 55.3463 103.7645 156.7104 175.8339 232.3430 251.0718 266.1833 322.7935 390.8505 399.9733 435.3466 445.3145 496.0264 502.5672 537.2808 542.5274 556.6072 579.7824 605.2709 613.9440 654.9772 711.0819 712.6419 739.1303 765.3376 781.7955 809.3333 835.2563 837.6486 861.6584 867.5419 896.1581 946.4680 961.3142 991.5162 993.7820 998.7064 1016.4022 1037.0738 1062.2266 1094.1859 1132.8169 1169.9303 1177.9280 1180.8999 1209.2388 1238.2305 1254.2003 1272.0344 1300.0008 1320.9385 1385.8331 1396.6520 1405.6878 1421.0650 1448.4348 1451.6987 1504.2255 1530.8386 1579.4997 1594.0027 1613.7890 1627.6446 1631.8386 3124.2654 3128.9567 3134.0045 3141.8822 3151.6056 3163.5429 3169.3810 3187.4490 3189.2854 3529.2319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">10.0516 5.6002 4.1080 4.2325 6.6492 3.8293 4.3096 6.3161 7.3796 7.7338 3.2029 5.2143 3.4632 6.6087 3.0716 5.8578 2.6816 7.2204 1.8422 5.3713 1.8375 5.5381 5.6751 5.0070 2.0028 1.4879 1.8200 6.1163 6.3911 1.5124 2.1830 4.2945 1.8845 1.4399 1.3896 1.3466 6.3485 1.3720 1.3431 2.3231 2.9915 2.1876 1.7628 1.3843 1.3132 1.1681 1.5803 1.9654 1.5999 1.6912 2.0779 3.1061 4.7458 3.0518 4.2422 2.3349 2.9436 2.3308 3.3593 4.4714 7.2119 5.7547 6.0713 6.6128 7.8400 1.0864 1.0902 1.0885 1.0879 1.0937 1.0980 1.0954 1.0945 1.0954 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0085 0.0101 0.0261 0.0612 0.1211 0.1218 0.1601 0.2637 0.4530 0.6961 0.3019 0.5823 0.4046 0.9580 0.4571 0.9963 0.4650 1.3180 0.3649 1.1594 0.4081 1.3998 1.6907 1.4982 0.6447 0.5135 0.6554 2.3604 2.6270 0.6252 0.9550 1.9044 0.8917 0.7600 0.7566 0.7800 3.6941 0.8063 0.8175 1.4721 1.9887 1.5431 1.3328 1.1164 1.0736 0.9597 1.3615 1.7754 1.4828 1.6123 2.0690 3.1933 5.3700 3.5074 4.9387 2.7781 3.6385 2.8940 4.4784 6.1738 10.6009 8.6149 9.3159 10.3217 12.3005 6.2480 6.2888 6.2989 6.3273 6.4006 6.4747 6.4831 6.5514 6.5644 7.8089</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.9633 0.0242 0.6509 0.2520 1.5656 5.6958 2.4066 1.0753 4.6995 0.8725 2.6914 4.7136 0.0070 4.4637 15.2129 3.1663 18.3379 2.6017 49.6628 71.8257 65.7397 8.5232 0.3091 36.6680 44.8611 20.7169 35.8123 7.4313 6.1794 45.3459 21.0518 4.7064 23.4099 1.1876 4.2068 0.7102 221.1723 1.0244 0.4320 95.8302 118.4634 31.1804 59.5244 20.4101 16.6132 6.2917 6.3801 6.2978 27.2635 5.9849 57.0767 42.3914 21.1102 14.8549 1.3566 5.2626 0.5385 3.5414 43.0626 9.8874 23.8072 28.6918 21.6356 43.3214 168.6795 0.9326 12.5238 8.1073 13.5654 12.2369 23.9632 35.0313 18.4561 4.5682 59.6780</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,13,9,8,6,4,3,5,7,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6s8;s3;s4;s6;s7;s10s13;s11;s12s15;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
