<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="-2.98533"
                        y3="2.20711"
                        z3="-0.0404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.45934"
                        y3="-0.66473"
                        z3="-0.70384"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.04199"
                        y3="-1.95282"
                        z3="0.48057"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.06171"
                        y3="0.35664"
                        z3="-0.01488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95505"
                        y3="-0.71751"
                        z3="0.10859"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6298"
                        y3="1.61054"
                        z3="-0.08035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.25396"
                        y3="-0.11281"
                        z3="0.10261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11436"
                        y3="1.37785"
                        z3="-0.01056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4505"
                        y3="0.35116"
                        z3="-0.08661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03398"
                        y3="2.81345"
                        z3="-0.19743"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.84055"
                        y3="-2.08944"
                        z3="0.22451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.40421"
                        y3="-0.86608"
                        z3="0.19867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.13095"
                        y3="1.59419"
                        z3="-0.21224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.44423"
                        y3="2.79685"
                        z3="-0.26167"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.02022"
                        y3="-2.86283"
                        z3="0.32176"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.27609"
                        y3="-2.26939"
                        z3="0.30754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.26687"
                        y3="-0.88215"
                        z3="-0.03698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.39649"
                        y3="-1.77494"
                        z3="-0.72845"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51787"
                        y3="3.75528"
                        z3="-0.2414"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.13546"
                        y3="-2.58575"
                        z3="0.25608"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.38734"
                        y3="-0.39394"
                        z3="0.1926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.22498"
                        y3="1.58298"
                        z3="-0.27461"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.98798"
                        y3="3.73662"
                        z3="-0.35441"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.92937"
                        y3="-3.94639"
                        z3="0.41245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.17424"
                        y3="-2.88148"
                        z3="0.38366"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93785"
                        y3="-2.63124"
                        z3="-1.23311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68334"
                        y3="-2.03701"
                        z3="0.29485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.23512"
                        y3="-1.36314"
                        z3="-1.29975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C15H10O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/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-31673.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=000272047.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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="28">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 17 18 17 5 6 9 7 11 8 10 8 12 13 17 14 19 15 20 16 21 14 22 23 16 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.203 1.3835 1.4531 1.2103 1.4842 1.4334 1.3906 1.4328 1.3816 1.5043 1.3789 1.5015 1.3783 1.4226 1.4798 1.4118 1.0925 1.4139 1.0954 1.4133 1.0906 1.3858 1.0959 1.0897 1.3891 1.0911 1.0896 1.0947 1.0946 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">17 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 2 3 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 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 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 17 17 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 3 9 9 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.3592 107.842 133.2809 118.8728 108.3764 131.9807 119.6421 109.7952 122.3277 127.876 109.5748 121.7101 128.7141 127.3533 128.2389 104.4078 118.6047 123.5371 117.8582 118.3246 120.8194 120.8559 118.6715 121.7478 119.5755 118.187 121.0173 120.7956 121.6292 118.2671 120.1031 120.2368 119.4835 120.2792 121.3269 118.6479 120.025 120.4595 119.2379 120.3023 120.3518 109.1693 130.4745 109.5887 109.6409 102.4407 110.7017 111.9932 112.1509</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">18 18 17 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 4 4 13 13 6 6 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 4 4 4 4 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 9 9 9 9 9 9 9 9 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="69">17 17 18 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 17 17 17 17 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="69">3 9 26 27 28 7 11 7 11 8 10 8 10 13 17 13 17 8 12 8 12 15 20 15 20 1 7 1 7 14 19 14 19 1 6 1 6 16 21 16 21 14 22 14 22 2 3 2 3 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.4504 178.8628 60.8884 -60.8069 179.938 0.6225 -179.033 -178.5885 1.756 -0.3988 179.9361 178.9452 -0.7198 179.6112 -0.5026 0.4689 -179.6449 -0.6056 179.7388 179.0997 -0.5558 -179.7759 1.0578 0.6002 -178.566 -179.9209 0.0376 -0.2795 179.679 0.3588 -179.7636 -179.2419 0.6356 -179.6874 0.3546 -0.063 179.979 0.1197 -179.975 -179.4644 0.4409 0.1092 -179.6237 -179.7836 0.4836 153.3427 -27.4364 -26.7703 152.4506 0.2373 179.9937 -179.6402 0.1162 -0.2397 179.9492 178.9451 -0.866 0.2509 -179.9511 -179.6546 0.1434 -0.4765 179.7691 179.2515 -0.5029 -0.196 -179.9918 179.6126 -0.1833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7494 LenP2D= 25236.</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= 200 RedAO= T EigKep= 2.16D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 12 out of a maximum of 158</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="78">0.00110 0.00920 0.00957 0.01387 0.01604 0.01641 0.01708 0.01768 0.01868 0.01913 0.01972 0.02007 0.02032 0.02078 0.02082 0.02110 0.02134 0.02183 0.02186 0.02206 0.02441 0.04464 0.05897 0.10146 0.10646 0.14146 0.15608 0.15986 0.16000 0.16000 0.16002 0.16005 0.16013 0.16039 0.16362 0.21305 0.21956 0.22458 0.22589 0.23796 0.23987 0.24683 0.24980 0.24999 0.25058 0.26243 0.27653 0.28745 0.31180 0.33061 0.34127 0.34186 0.34228 0.34285 0.34408 0.34551 0.34687 0.34768 0.34853 0.34930 0.35293 0.35939 0.37150 0.39004 0.40045 0.40851 0.41478 0.42612 0.44545 0.46122 0.46790 0.47389 0.48074 0.48683 0.51428 0.73292 0.79963 1.02289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92309294D-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">0.00028661 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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:double" dictRef="g:lastval" size="148">2.38679 2.64999 2.79796 2.37409 2.84686 2.71165 2.69708 2.70885 2.66560 2.83662 2.64313 2.82022 2.64981 2.70929 2.82288 2.67658 2.06936 2.68584 2.06000 2.67767 2.06934 2.65595 2.06404 2.06816 2.67250 2.07095 2.06968 2.08418 2.08419 2.07668 2.01279 1.86972 2.36210 2.05136 1.88838 2.32559 2.06922 1.91913 2.16047 2.20358 1.91293 2.14092 2.22933 2.21332 2.23526 1.83461 2.06563 2.16623 2.05133 2.06437 2.08743 2.13138 2.07556 2.09924 2.10838 2.06579 2.09206 2.12534 2.13863 2.05121 2.09334 2.08590 2.10557 2.09171 2.12615 2.07267 2.08436 2.08873 2.09913 2.09533 2.10835 1.95031 2.22452 1.92493 1.92527 1.82710 1.90402 1.94088 1.94093 0.00076 -3.14025 1.05205 -1.05240 3.14130 0.00155 -3.13834 -3.13999 0.00331 -0.00165 3.13977 3.13990 -0.00186 -3.13931 0.00282 0.00234 -3.13872 -0.00086 -3.14104 3.13932 -0.00085 3.14041 -0.00109 0.00065 -3.14085 -3.14090 0.00113 0.00087 -3.14029 0.00014 -3.14126 3.14153 0.00014 -3.14127 -0.00013 -0.00119 3.13996 0.00034 3.14140 -3.13957 0.00149 -0.00126 3.14014 3.13982 -0.00196 3.13667 -0.00429 -0.00438 3.13784 0.00104 -3.14089 -3.14075 0.00051 0.00003 3.14145 3.14153 -0.00023 0.00036 -3.14154 -3.14068 0.00060 -0.00048 3.14144 3.14131 0.00005 -0.00055 3.14135 3.14121 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="148">0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 -0.00006 -0.00006 -0.00006 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00005 0.00005 0.00001 0.00001 -0.00006 -0.00008 -0.00001 -0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00014 0.00008 0.00018 0.00012 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00006 0.00006 0.00003 -0.00003 -0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00006 0.00002 -0.00004 0.00000 -0.00006 -0.00010 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00007 0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00006 0.00010 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00005 -0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00004 0.00018 -0.00022 0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00008 0.00005 -0.00053 -0.00053 -0.00051 -0.00001 0.00007 0.00012 0.00020 0.00006 0.00002 -0.00005 -0.00009 -0.00004 0.00001 0.00010 0.00015 -0.00004 0.00007 -0.00010 0.00000 -0.00015 -0.00011 -0.00006 -0.00002 -0.00005 -0.00008 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00007 -0.00007 -0.00004 0.00007 -0.00004 0.00020 0.00009 -0.00007 0.00003 -0.00011 -0.00001 -0.00035 -0.00021 -0.00030 -0.00016 0.00002 0.00003 0.00001 0.00002 0.00005 0.00010 0.00001 0.00006 -0.00008 -0.00006 0.00003 0.00005 0.00000 -0.00001 -0.00010 -0.00011 0.00002 0.00000 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00006 0.00005 0.00003 -0.00005 -0.00004 0.00000 -0.00007 0.00002 -0.00004 -0.00008 0.00001 -0.00006 -0.00001 -0.00007 -0.00014 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00004 -0.00010 0.00005 -0.00003 0.00000 0.00003 -0.00005 -0.00008 0.00013 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00006 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00005 0.00007 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00006 0.00014 -0.00021 0.00007 0.00001 -0.00003 -0.00007 0.00001 0.00005 0.00003 -0.00003 0.00005 -0.00059 -0.00060 -0.00057 -0.00005 0.00007 0.00009 0.00021 0.00008 0.00002 -0.00003 -0.00009 -0.00006 0.00003 0.00010 0.00018 0.00001 0.00012 -0.00009 0.00001 -0.00021 -0.00019 -0.00007 -0.00005 -0.00010 -0.00007 -0.00005 -0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00007 0.00004 -0.00005 -0.00008 0.00006 -0.00003 0.00019 0.00010 -0.00005 0.00004 -0.00013 -0.00004 -0.00021 -0.00013 -0.00013 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00007 0.00010 0.00005 0.00007 -0.00007 -0.00005 0.00002 0.00004 0.00000 -0.00002 -0.00010 -0.00012 0.00001 -0.00002 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.38685 2.65004 2.79799 2.37404 2.84681 2.71165 2.69701 2.70887 2.66556 2.83654 2.64314 2.82016 2.64980 2.70922 2.82274 2.67655 2.06935 2.68582 2.06001 2.67764 2.06933 2.65596 2.06406 2.06815 2.67249 2.07094 2.06967 2.08415 2.08417 2.07667 2.01284 1.86976 2.36201 2.05142 1.88835 2.32558 2.06925 1.91908 2.16039 2.20371 1.91291 2.14090 2.22937 2.21330 2.23521 1.83467 2.06565 2.16626 2.05128 2.06439 2.08741 2.13138 2.07554 2.09927 2.10837 2.06577 2.09202 2.12540 2.13858 2.05128 2.09332 2.08593 2.10559 2.09166 2.12615 2.07271 2.08432 2.08875 2.09916 2.09527 2.10849 1.95010 2.22459 1.92494 1.92524 1.82703 1.90403 1.94092 1.94096 0.00073 -3.14020 1.05146 -1.05300 3.14072 0.00150 -3.13827 -3.13990 0.00352 -0.00157 3.13979 3.13987 -0.00195 -3.13937 0.00285 0.00243 -3.13854 -0.00085 -3.14092 3.13923 -0.00084 3.14019 -0.00128 0.00058 -3.14090 -3.14100 0.00106 0.00082 -3.14030 0.00018 -3.14122 3.14150 0.00011 -3.14121 -0.00009 -0.00124 3.13988 0.00040 3.14137 -3.13938 0.00159 -0.00132 3.14018 3.13969 -0.00200 3.13646 -0.00442 -0.00451 3.13779 0.00106 -3.14085 -3.14074 0.00053 0.00010 3.14155 3.14157 -0.00016 0.00030 -3.14159 -3.14066 0.00064 -0.00049 3.14142 3.14121 -0.00007 -0.00055 3.14134 3.14119 -0.00011</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">0.000054 0.000011 0.001714 0.000287</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">-3.372581e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 17 18 17 5 6 9 7 11 8 10 8 12 13 17 14 19 15 20 16 21 14 22 23 16 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.263 1.4023 1.4806 1.2563 1.5065 1.4349 1.4272 1.4335 1.4106 1.5011 1.3987 1.4924 1.4022 1.4337 1.4938 1.4164 1.0951 1.4213 1.0901 1.417 1.095 1.4055 1.0922 1.0944 1.4142 1.0959 1.0952 1.1029 1.1029 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">17 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 2 2 3 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 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 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 17 17 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 3 9 9 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">115.3244 107.127 135.3386 117.5344 108.1961 133.2462 118.5576 109.9583 123.7858 126.2559 109.6031 122.6657 127.7312 126.8138 128.0708 105.1154 118.3516 124.1159 117.5324 118.2799 119.6011 122.119 118.9211 120.2776 120.8013 118.3609 119.8662 121.7729 122.5346 117.5256 119.9398 119.5135 120.6405 119.846 121.8197 118.7553 119.425 119.6752 120.2711 120.0538 120.7998 111.7445 127.4557 110.2904 110.3096 104.6852 109.0924 111.2041 111.2073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">18 18 17 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 4 4 13 13 6 6 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 2 4 4 4 4 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 9 9 9 9 9 9 9 9 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="68">17 17 18 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 17 17 17 17 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="68">3 9 26 27 28 7 11 7 11 8 10 8 10 13 17 13 17 8 12 8 12 15 20 15 20 1 7 1 7 14 19 14 19 1 6 1 6 16 21 16 21 14 22 14 22 2 3 2 3 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.0435 -179.9232 60.2779 -60.2983 179.983 0.0891 -179.8136 -179.908 0.1894 -0.0945 179.8956 179.9032 -0.1067 -179.8694 0.1615 0.1338 -179.8353 -0.0494 -179.9682 179.8698 -0.049 179.932 -0.0627 0.0373 -179.9574 -179.9605 0.0646 0.0497 -179.9252 0.0082 -179.9807 179.9967 0.0078 -179.9817 -0.0072 -0.0681 179.9064 0.0194 179.9887 -179.8839 0.0854 -0.0725 179.9166 179.8987 -0.1122 179.7181 -0.2459 -0.2512 179.7848 0.0596 -179.9596 -179.9518 0.029 0.0016 179.9919 179.9963 -0.0134 0.0208 -179.9972 -179.9479 0.0341 -0.0275 179.9915 179.9836 0.0027 -0.0317 179.9863 179.9781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.985328"
                                 y3="2.207111"
                                 z3="-0.040395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.459336"
                                 y3="-0.664731"
                                 z3="-0.703843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.041991"
                                 y3="-1.952824"
                                 z3="0.480565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.061713"
                                 y3="0.356641"
                                 z3="-0.014881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.955048"
                                 y3="-0.717511"
                                 z3="0.108586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.629803"
                                 y3="1.610538"
                                 z3="-0.080353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.25396"
                                 y3="-0.112813"
                                 z3="0.10261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.114362"
                                 y3="1.37785"
                                 z3="-0.010555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.450499"
                                 y3="0.351155"
                                 z3="-0.086614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.033981"
                                 y3="2.813451"
                                 z3="-0.197433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.84055"
                                 y3="-2.089445"
                                 z3="0.224505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.404214"
                                 y3="-0.866083"
                                 z3="0.198671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.130946"
                                 y3="1.594192"
                                 z3="-0.212241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.444234"
                                 y3="2.796849"
                                 z3="-0.26167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.020219"
                                 y3="-2.862834"
                                 z3="0.321761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.276087"
                                 y3="-2.269394"
                                 z3="0.307543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.266869"
                                 y3="-0.882145"
                                 z3="-0.036977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.396485"
                                 y3="-1.774938"
                                 z3="-0.728447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.517868"
                                 y3="3.755284"
                                 z3="-0.2414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.135458"
                                 y3="-2.585754"
                                 z3="0.25608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.387341"
                                 y3="-0.39394"
                                 z3="0.192602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.224977"
                                 y3="1.582982"
                                 z3="-0.274613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.987984"
                                 y3="3.736618"
                                 z3="-0.354411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.929366"
                                 y3="-3.946389"
                                 z3="0.41245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.174242"
                                 y3="-2.881477"
                                 z3="0.383658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.937854"
                                 y3="-2.631235"
                                 z3="-1.233105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.68334"
                                 y3="-2.037013"
                                 z3="0.294853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.235122"
                                 y3="-1.363143"
                                 z3="-1.299745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/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">0.6443539 0.3604777 0.2340249</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.338668"
                                 y3="-2.388653"
                                 z3="-1.35496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.544989"
                                 y3="-2.301428"
                                 z3="0.427833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.597718"
                                 y3="-1.285243"
                                 z3="-0.649225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.278178 0.000000 6.591459 2.312785 0.000000 3.622039 3.753458 3.063875 0.000000 3.615522 4.707932 3.242901 1.506492 0.000000 2.473985 4.832436 4.483857 1.434945 2.366813 0.000000 2.479345 6.005479 4.675657 2.381813 1.433464 2.376718 0.000000 1.263036 6.125554 5.331621 2.404732 2.391137 1.501074 1.492395 0.000000 4.880477 2.397923 2.468278 1.427233 2.713880 2.447359 3.796028 3.736387 0.000000 3.087283 4.995905 5.267453 2.499513 3.718552 1.398683 3.739278 2.587049 2.874373 0.000000 4.874517 4.916552 2.904906 2.677889 1.410575 3.760073 2.444944 3.714756 3.488163 5.077197 0.000000 3.131425 7.196034 5.584915 3.728253 2.488133 3.749960 1.402218 2.598981 5.108452 5.074773 2.865203 0.000000 5.192441 2.676231 3.698146 2.456806 3.936404 2.771439 4.756755 4.263500 1.433695 2.437790 4.879382 6.143531 0.000000 4.488468 4.077183 4.938208 2.868217 4.338330 2.416535 4.754157 3.845414 2.489620 1.416384 5.535778 6.147554 1.405469 0.000000 5.221314 6.313005 4.200321 3.908886 2.439029 4.737703 2.783211 4.262914 4.876176 6.123246 1.421285 2.447858 6.236984 6.769170 0.000000 4.528866 7.323378 5.382673 4.327801 2.849283 4.749351 2.421081 3.850067 5.549508 6.136966 2.477829 1.416962 6.779075 7.038835 1.414225 0.000000 6.198193 1.402313 1.256315 2.580698 3.341324 3.856341 4.686587 4.984595 1.493805 4.365110 3.524249 5.825568 2.503379 3.820030 4.930524 5.921079 0.000000 8.606225 1.480617 2.691429 5.005602 5.708872 6.205044 7.094670 7.409658 3.759437 6.462895 5.588552 8.160498 4.155617 5.553887 6.888584 8.064883 2.436173 0.000000 2.863586 6.060963 6.345707 3.477666 4.518096 2.160694 4.228551 2.839095 3.968882 1.095057 5.918672 5.437823 3.444738 2.203312 6.831673 6.646015 5.460122 7.534607 0.000000 5.783049 4.249040 2.030615 2.996405 2.174536 4.307108 3.440999 4.565662 3.354029 5.495513 1.090103 3.955270 4.787321 5.687954 2.189773 3.463742 2.932799 4.706613 6.444611 0.000000 2.936868 8.151349 6.643120 4.543120 3.472016 4.260572 2.166709 2.870097 5.961957 5.456751 3.959931 1.095048 6.863272 6.671879 3.452594 2.200219 6.806453 9.179003 5.610870 5.050033 0.000000 6.277772 2.225139 3.908655 3.434196 4.853887 3.863635 5.787789 5.354261 2.166992 3.429592 5.634962 7.158202 1.092240 2.168097 7.035706 7.701250 2.652981 3.611620 4.355730 5.362929 7.917779 0.000000 5.228590 4.663819 5.857183 3.962443 5.430535 3.417065 5.786615 4.761771 3.472988 2.187221 6.627194 7.166990 2.168895 1.094421 7.863033 8.106999 4.672239 6.094982 2.556414 6.748110 7.624516 2.495256 0.000000 6.310617 6.754965 4.500594 4.829696 3.426390 5.772375 3.879106 5.357547 5.633593 7.142585 2.172477 3.438240 7.041551 7.696541 1.095898 2.173444 5.432320 7.113829 7.891123 2.506809 4.359445 7.751393 8.789920 0.000000 5.276486 8.363433 6.346071 5.421290 3.944363 5.785082 3.419874 4.768908 6.641223 7.158710 3.464442 2.184467 7.873799 8.108425 2.179672 1.095227 6.962972 9.037346 7.600678 4.361095 2.545703 8.795354 9.168613 2.501135 0.000000 8.812654 2.131002 2.673437 5.224399 5.757611 6.486331 7.158559 7.596175 4.107759 6.862081 5.484035 8.137003 4.669697 6.054314 6.706819 7.933369 2.728096 1.102898 7.939326 4.548391 9.176433 4.236505 6.656874 6.841277 8.861577 0.000000 8.818788 2.131246 2.673396 5.227641 5.761646 6.490307 7.164068 7.601700 4.108984 6.864921 5.486462 8.142856 4.669127 6.054939 6.709978 7.938249 2.728539 1.102904 7.942653 4.548320 9.182936 4.233131 6.656454 6.843279 8.866634 1.796809 0.000000 9.332159 2.055442 3.759380 5.799775 6.652068 6.879871 8.000735 8.180050 4.452804 6.941680 6.635646 9.128463 4.527909 5.865737 7.959319 9.105090 3.316121 1.098931 7.971988 5.785577 10.121225 3.752441 6.225977 8.208823 10.095090 1.816805 1.816844 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6434790 0.3428931 0.2240164</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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7459 LenP2D= 25019.</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= 200 RedAO= T EigKep= 2.19D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">-801.977482394368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.059566659514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082084265146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.136413259737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076846600223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.711492951261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.424920308476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.212285532813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.500792581552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.245942016116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033656483303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247237330981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001295314865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247293013264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055682283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247303142731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010129467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247305872269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002729538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247224837950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081034320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225065946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225018133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225224985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225234521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225234815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225234824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.247225234836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-802.247225235</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">7.993852206570e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.290871844234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.479715551759e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   402653184 MDV=   200497129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497129 LenY=   200456688</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.28377605e+00 -5.95006841e-01 -2.79191663e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 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">-0.063652929 0.060532955 -0.002085619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004935920 0.016113364 -0.008547765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018700653 -0.058590260 0.031207881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017617919 0.004249808 0.002797486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004250185 0.016600037 -0.001128557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876659 -0.012581718 0.001062613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014483905 0.006894390 -0.000957474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059032640 -0.057930153 0.001782022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009738822 -0.000553448 0.000650652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894849 0.013382677 -0.001166692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008396812 -0.021328938 0.000480202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013741035 -0.004895841 0.000830169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013709163 -0.005294389 -0.000932122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001648443 0.014218123 -0.000693427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010006954 -0.009546710 0.000010998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017171272 0.001840825 0.000360559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015219496 0.048293392 -0.023568566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005133697 0.002224569 -0.003141311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011638 0.001006822 -0.000022739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003624307 0.002467591 0.000978534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394644 0.002190493 -0.000067008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433750 -0.000293746 -0.000017032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636256 0.002461871 -0.000118101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361753 -0.003099485 0.000308403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003025887 -0.002934261 0.000437928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738954 -0.006382335 -0.001467183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370190 -0.004569726 0.003827630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005213413 -0.004475906 -0.000821482</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063652929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017608177</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261753574442</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261837088867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083514426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261836694686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000394181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261837316263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731218398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106097865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731599527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000381129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731473249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000126279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731666413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731675813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731676085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731676238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261731676261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-802.261731676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.984041517833e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256545660573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463200484762e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   402653184 MDV=   200497129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497129 LenY=   200456688</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">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 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 V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.817603 -18.771528 -18.764986 -10.043278 -9.993263 -9.959505 -9.950863 -9.948606 -9.935172 -9.931326 -9.930206 -9.926942 -9.926809 -9.922504 -9.921385 -9.920843 -9.920677 -9.911817 -1.019825 -0.955219 -0.939970 -0.824864 -0.789185 -0.743001 -0.722998 -0.693109 -0.671222 -0.664932 -0.614927 -0.595248 -0.562417 -0.547583 -0.520145 -0.505880 -0.472655 -0.470223 -0.443646 -0.440177 -0.434271 -0.424527 -0.406191 -0.402439 -0.395356 -0.394281 -0.390497 -0.379067 -0.370758 -0.370574 -0.342989 -0.338243 -0.332048 -0.328183 -0.324804 -0.312356 -0.309254 -0.275714 -0.268443 -0.250072 -0.239947 -0.238673 -0.218407 -0.211550 -0.125423 -0.103950 -0.057020 -0.026072 -0.012987 0.017329 0.033118 0.084054 0.092557 0.100336 0.105891 0.119456 0.120414 0.123023 0.127207 0.142161 0.147244 0.160127 0.164797 0.170618 0.176880 0.179813 0.190708 0.192930 0.207275 0.214906 0.224606 0.229806 0.237183 0.245292 0.251890 0.254159 0.260401 0.268752 0.273090 0.280857 0.281852 0.289771 0.295152 0.305998 0.307875 0.325830 0.336280 0.337848 0.341665 0.351052 0.356125 0.356677 0.366877 0.367490 0.370382 0.372507 0.381615 0.387706 0.399181 0.416759 0.417997 0.428748 0.435752 0.437308 0.455346 0.463272 0.469434 0.479263 0.491220 0.509749 0.524313 0.525117 0.542071 0.548716 0.558468 0.574624 0.587100 0.599262 0.617484 0.625945 0.646150 0.655237 0.673723 0.712685 0.716268 0.735565 0.769290 0.773485 0.793849 0.808285 0.819654 0.827567 0.828687 0.840268 0.862945 0.913619 0.933852 0.944576 0.951508 0.965277 0.987021 1.006691 1.024095 1.033185 1.037125 1.055759 1.066523 1.094846 1.106660 1.136980 1.142808 1.166330 1.200414 1.204101 1.229826 1.231658 1.274478 1.323115 1.409046 1.446438 1.475039 1.685426 1.698493 1.773327 22.227391 22.439874 22.493477 22.502247 22.519370 22.573964 22.596328 22.600458 22.618704 22.679841 22.696615 22.706751 22.732864 22.784592 22.788218 41.501742 41.546728 41.557818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.115982 29.116509 29.116902 15.955889 15.953893 15.958492 15.953425 15.953783 15.953183 15.953797 15.954045 15.951060 15.955237 15.953838 15.955465 15.955967 15.951299 15.953609 2.482543 2.644532 2.822105 1.526999 1.504880 1.549292 1.647459 1.648715 1.691543 1.672804 1.599547 1.673028 1.579592 1.502702 1.476282 1.777715 1.348269 1.466645 1.403400 1.486456 1.301229 1.728799 1.652814 1.565392 1.383680 1.052252 1.456826 1.564284 1.925508 1.352211 1.554292 1.615084 1.065888 1.476554 1.562895 1.972625 1.612147 1.264134 2.134616 1.457512 1.269110 2.475180 1.253574 2.338584 1.730631 1.740208 1.517993 1.631075 1.716235 1.910328 2.061161 1.224240 1.304229 1.888808 1.314213 1.294929 1.265392 1.943378 1.350849 1.338125 1.956396 1.313299 1.106672 1.487760 1.554207 1.230184 1.928311 1.616956 1.369176 1.193552 1.456884 1.615274 1.197944 1.247449 2.039061 1.709763 1.288855 1.856899 1.279616 1.284395 1.493907 2.270865 1.845030 1.324507 2.301178 1.354117 1.915646 1.934075 1.902454 1.804757 1.408468 1.359584 1.457752 1.783861 1.473461 2.026649 2.270528 2.012137 2.194974 2.476962 1.495457 2.010253 1.523082 2.269047 1.495162 2.069116 2.072530 2.611930 1.548543 1.773246 2.401643 1.545182 2.269652 2.162746 1.577846 2.529442 2.414352 2.098430 3.153458 3.289281 2.231497 2.654877 2.773636 2.695778 2.587883 2.643624 2.607544 2.656829 2.459621 2.488818 2.507074 2.536429 2.661729 2.572184 2.696947 2.829716 2.934521 2.829942 2.898455 2.781414 2.867155 2.922392 2.748507 2.887980 2.510353 2.710418 2.732661 2.981719 2.814436 2.655469 2.986786 2.662959 2.917443 2.985327 3.092012 2.782964 3.088180 2.947424 2.940479 3.065417 3.002937 5.072841 5.180012 5.273336 57.415561 57.406621 57.397699 57.400639 57.411400 57.405870 57.406261 57.406347 57.406540 57.402069 57.396681 57.393903 57.396629 57.387300 57.379108 105.848429 105.842332 105.839593</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.984041517833D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2795.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T03:16:05.000+01:00</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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="28">-0.112914 -0.275827 -0.233483 0.152173 0.280443 0.203207 0.185027 -0.310601 0.153788 -0.435248 -0.359268 -0.437972 -0.316302 -0.230921 -0.258913 -0.226109 0.146786 -0.500634 0.283012 0.312400 0.279758 0.268621 0.242926 0.236087 0.238067 0.240570 0.241198 0.234130</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="57">-9.95950 -9.95086 -9.94861 -9.93517 -9.93133 -9.93021 -9.92694 -9.92681 -9.92250 -9.92138 -9.92084 -9.92068 -9.91182 -1.01983 -0.95522 -0.93997 -0.82486 -0.78918 -0.74300 -0.72300 -0.69311 -0.67122 -0.66493 -0.61493 -0.59525 -0.56242 -0.54758 -0.52015 -0.50588 -0.47265 -0.47022 -0.44365 -0.44018 -0.43427 -0.42453 -0.40619 -0.40244 -0.39536 -0.39428 -0.39050 -0.37907 -0.37076 -0.37057 -0.34299 -0.33824 -0.33205 -0.32818 -0.32480 -0.31236 -0.30925 -0.27571 -0.26844 -0.25007 -0.23995 -0.23867 -0.21841 -0.21155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12542 -0.10395 -0.05702 -0.02607 -0.01299 0.01733 0.03312 0.08405 0.09256 0.10034 0.10589 0.11946 0.12041 0.12302 0.12721 0.14216 0.14724 0.16013 0.16480 0.17062 0.17688 0.17981 0.19071 0.19293 0.20727 0.21491 0.22461 0.22981 0.23718 0.24529 0.25189 0.25416 0.26040 0.26875 0.27309 0.28086 0.28185 0.28977 0.29515 0.30600 0.30787 0.32583 0.33628 0.33785 0.34166 0.35105 0.35612 0.35668 0.36688 0.36749 0.37038 0.37251 0.38161 0.38771 0.39918 0.41676 0.41800 0.42875 0.43575 0.43731 0.45535 0.46327 0.46943 0.47926 0.49122 0.50975 0.52431 0.52512 0.54207 0.54872 0.55847 0.57462 0.58710 0.59926 0.61748 0.62595 0.64615 0.65524 0.67372 0.71268 0.71627 0.73556 0.76929 0.77348 0.79385 0.80829 0.81965 0.82757 0.82869 0.84027 0.86294 0.91362 0.93385 0.94458 0.95151 0.96528 0.98702 1.00669 1.02409 1.03318 1.03712 1.05576 1.06652 1.09485 1.10666 1.13698 1.14281 1.16633 1.20041 1.20410 1.22983 1.23166 1.27448 1.32311 1.40905 1.44644 1.47504 1.68543 1.69849 1.77333 22.22739 22.43987 22.49348 22.50225 22.51937 22.57396 22.59633 22.60046 22.61870 22.67984 22.69661 22.70675 22.73286 22.78459 22.78822 41.50174 41.54673 41.55782</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">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|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|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-18.81760 -18.77153 -18.76499 -10.04328 -9.99326 -9.95950 -9.95086 -9.94861 -9.93517 -9.93133 -9.93021 -9.92694 -9.92681 -9.92250 -9.92138 -9.92084 -9.92068 -9.91182 -1.01983 -0.95522 -0.93997 -0.82486 -0.78918 -0.74300 -0.72300 -0.69311 -0.67122 -0.66493 -0.61493 -0.59525 -0.56242 -0.54758 -0.52015 -0.50588 -0.47265 -0.47022 -0.44365 -0.44018 -0.43427 -0.42453 -0.40619 -0.40244 -0.39536 -0.39428 -0.39050 -0.37907 -0.37076 -0.37057 -0.34299 -0.33824 -0.33205 -0.32818 -0.32480 -0.31236 -0.30925 -0.27571 -0.26844 -0.25007 -0.23995 -0.23867 -0.21841 -0.21155 -0.12542 -0.10395 -0.05702 -0.02607 -0.01299 0.01733 0.03312 0.08405 0.09256 0.10034 0.10589 0.11946 0.12041 0.12302 0.12721 0.14216 0.14724 0.16013 0.16480 0.17062 0.17688 0.17981 0.19071 0.19293 0.20727 0.21491 0.22461 0.22981 0.23718 0.24529 0.25189 0.25416 0.26040 0.26875 0.27309 0.28086 0.28185 0.28977 0.29515 0.30600 0.30787 0.32583 0.33628 0.33785 0.34166 0.35105 0.35612 0.35668 0.36688 0.36749 0.37038 0.37251 0.38161 0.38771 0.39918 0.41676 0.41800 0.42875 0.43575 0.43731 0.45535 0.46327 0.46943 0.47926 0.49122 0.50975 0.52431 0.52512 0.54207 0.54872 0.55847 0.57462 0.58710 0.59926 0.61748 0.62595 0.64615 0.65524 0.67372 0.71268 0.71627 0.73556 0.76929 0.77348 0.79385 0.80829 0.81965 0.82757 0.82869 0.84027 0.86294 0.91362 0.93385 0.94458 0.95151 0.96528 0.98702 1.00669 1.02409 1.03318 1.03712 1.05576 1.06652 1.09485 1.10666 1.13698 1.14281 1.16633 1.20041 1.20410 1.22983 1.23166 1.27448 1.32311 1.40905 1.44644 1.47504 1.68543 1.69849 1.77333 22.22739 22.43987 22.49348 22.50225 22.51937 22.57396 22.59633 22.60046 22.61870 22.67984 22.69661 22.70675 22.73286 22.78459 22.78822 41.50174 41.54673 41.55782</array>
                        <matrix cols="200"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                rows="200">1.13255 0.85912 0.97974 0.86215 1.19863 1.20367 0.95598 0.31001 0.30968 0.34668 1.13239 0.85929 0.95004 0.89516 0.99965 1.15907 1.25782 0.18855 0.37602 0.47515 1.13250 0.85917 0.97089 0.86935 1.28482 1.07328 1.02650 0.44039 0.22278 0.39078 1.17439 0.81364 0.75211 0.51510 0.91857 0.91306 0.74641 -0.12998 -0.09358 0.19709 1.17436 0.81373 0.75172 0.47558 0.89095 0.93122 0.77248 -0.18228 -0.11224 0.21316 1.17432 0.81374 0.74993 0.47469 0.90457 0.92629 0.78782 -0.07335 -0.19128 0.23638 1.17432 0.81373 0.74953 0.47757 0.92806 0.90340 0.78828 -0.19574 -0.06607 0.23430 1.17458 0.81362 0.78854 0.34916 0.89628 0.90570 0.68196 0.26359 0.26864 0.18232 1.17432 0.81383 0.74739 0.49720 0.90690 0.89393 0.81168 -0.13477 -0.06805 0.23096 1.17440 0.81396 0.75708 0.58291 0.93221 0.95449 0.71921 0.13554 0.15105 0.20521 1.17439 0.81394 0.75585 0.58023 0.96669 0.91821 0.72755 0.16230 0.04348 0.21890 1.17439 0.81397 0.75416 0.58421 0.94875 0.92733 0.73411 0.15874 0.11690 0.21311 1.17442 0.81395 0.75788 0.56861 0.96509 0.91024 0.72203 0.18528 0.00067 0.22066 1.17439 0.81412 0.75374 0.53427 0.91664 0.93832 0.75789 -0.00757 0.10380 0.24264 1.17444 0.81408 0.75774 0.53738 0.91206 0.94495 0.73575 -0.03406 0.16011 0.23904 1.17442 0.81413 0.75631 0.53681 0.93264 0.91874 0.74981 0.09006 0.01064 0.24170 1.17461 0.81374 0.80024 0.27195 0.80917 0.90294 0.73347 0.05485 0.08697 0.17348 1.17437 0.81431 0.75223 0.67100 0.84168 0.80591 0.97996 0.14743 0.10797 0.20333 0.51135 0.20107 0.50570 0.16523 0.51226 0.20638 0.51104 0.20807 0.51454 0.24352 0.51519 0.25255 0.51502 0.24818 0.50952 0.24662 0.50951 0.24662 0.51287 0.25249</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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="28">-0.158213 -0.293131 -0.270458 0.193198 0.271322 0.196904 0.192616 -0.324389 0.126616 -0.426070 -0.361532 -0.425675 -0.318823 -0.228255 -0.241485 -0.225271 0.178583 -0.498197 0.287584 0.329066 0.281359 0.280883 0.241944 0.232261 0.236801 0.243865 0.243867 0.234633</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.38514430e+00 -6.24150678e-01 -1.21430721e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5207 -1.5864 -0.3086</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8739</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.4222 -95.9850 -105.5088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9325 -2.7485 -1.4505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2165 0.6536 -8.8702 9.9325 -2.7485 -1.4505</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.2252 27.6934 19.6830 24.2094 -62.6004 1.9627 8.1231 9.0745 4.2229 6.5927</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3239.3678 -1956.2217 -174.7676 5.6011 128.7825 135.4595 19.9110 215.4500 63.0713 -932.8670 -673.4867 -407.2318 9.9262 47.0858 -32.2856</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">-802.2617317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.542E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.704E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1087773,0.4859686,-6.5947459,7.3845858,-2.04343,-1.0784197</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C15H10O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3851443 -0.6241507 -0.1214307</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="-3.00126662"
                        y3="2.2530903"
                        z3="0.14252427">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022724 0.000014214 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009390 0.000037860 0.000007148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007902 0.000051357 -0.000004302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014003 0.000007151 0.000010355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015202 -0.000027199 -0.000005671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000046543 0.000019021 -0.000002494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023410 0.000026771 -0.000006787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000054498 -0.000052341 0.000009740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012534 -0.000011545 -0.000002760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023997 -0.000005060 -0.000003789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010716 0.000012343 0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000407 -0.000024506 -0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009221 -0.000024584 0.000006388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018249 -0.000001922 -0.000001787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008724 0.000002994 -0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009471 0.000011217 0.000004036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000040215 -0.000039699 0.000000929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019162 -0.000020972 -0.000010741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006304 -0.000004410 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007197 -0.000001142 -0.000003220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006593 -0.000000033 0.000001030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007974 0.000007575 -0.000004547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001668 -0.000003018 0.000000452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001252 -0.000000300 0.000003750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009269 -0.000009004 0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000779 0.000009565 0.000008010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001074 0.000012417 -0.000005905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006721 0.000013248 -0.000002224</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.68017802"
                        y3="-0.56896395"
                        z3="-0.46260572"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.95281549"
                        y3="-2.08222396"
                        z3="-0.18830865"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05174182"
                        y3="0.31873567"
                        z3="-0.09533447"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.99339678"
                        y3="-0.75287639"
                        z3="0.07451737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63110433"
                        y3="1.58073229"
                        z3="-0.08301641"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.27340371"
                        y3="-0.11667179"
                        z3="0.1824304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.10633794"
                        y3="1.36341291"
                        z3="0.08926319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47003624"
                        y3="0.33749543"
                        z3="-0.25370822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01336593"
                        y3="2.81511296"
                        z3="-0.21445966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93220334"
                        y3="-2.16051298"
                        z3="0.14187047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.46470116"
                        y3="-0.83683135"
                        z3="0.35094063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12347919"
                        y3="1.60662871"
                        z3="-0.3871075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42126429"
                        y3="2.82396544"
                        z3="-0.36901327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13782569"
                        y3="-2.89351802"
                        z3="0.31284019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.39308853"
                        y3="-2.25044894"
                        z3="0.41681461"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.32521538"
                        y3="-0.88674301"
                        z3="-0.29063638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60101016"
                        y3="-1.72733949"
                        z3="-0.5122101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.57605742"
                        y3="3.73780621"
                        z3="-0.19527137"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02655286"
                        y3="-2.67334261"
                        z3="0.0636571"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41797788"
                        y3="-0.30354657"
                        z3="0.42841096"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20920965"
                        y3="1.60532519"
                        z3="-0.50617454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96489076"
                        y3="3.76795448"
                        z3="-0.47442365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.08715008"
                        y3="-3.98701558"
                        z3="0.36468051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.30422052"
                        y3="-2.84389946"
                        z3="0.54787302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.33866825"
                        y3="-2.38865259"
                        z3="-1.35495958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.54498918"
                        y3="-2.30142824"
                        z3="0.42783256"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.59771777"
                        y3="-1.28524266"
                        z3="-0.64922479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10O3)]</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="-3.00127"
                        y3="2.25309"
                        z3="0.14252"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.68018"
                        y3="-0.56896"
                        z3="-0.46261"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.95282"
                        y3="-2.08222"
                        z3="-0.18831"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05174"
                        y3="0.31874"
                        z3="-0.09533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9934"
                        y3="-0.75288"
                        z3="0.07452"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6311"
                        y3="1.58073"
                        z3="-0.08302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2734"
                        y3="-0.11667"
                        z3="0.18243"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.10634"
                        y3="1.36341"
                        z3="0.08926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47004"
                        y3="0.3375"
                        z3="-0.25371"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01337"
                        y3="2.81511"
                        z3="-0.21446"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9322"
                        y3="-2.16051"
                        z3="0.14187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4647"
                        y3="-0.83683"
                        z3="0.35094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12348"
                        y3="1.60663"
                        z3="-0.38711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42126"
                        y3="2.82397"
                        z3="-0.36901"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13783"
                        y3="-2.89352"
                        z3="0.31284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.39309"
                        y3="-2.25045"
                        z3="0.41682"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.32522"
                        y3="-0.88674"
                        z3="-0.29064"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60101"
                        y3="-1.72734"
                        z3="-0.51221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.57606"
                        y3="3.73781"
                        z3="-0.19527"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02655"
                        y3="-2.67334"
                        z3="0.06366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41798"
                        y3="-0.30355"
                        z3="0.42841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20921"
                        y3="1.60533"
                        z3="-0.50618"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96489"
                        y3="3.76795"
                        z3="-0.47442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.08715"
                        y3="-3.98702"
                        z3="0.36468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.30422"
                        y3="-2.8439"
                        z3="0.54787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.33867"
                        y3="-2.38865"
                        z3="-1.35496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.54499"
                        y3="-2.30143"
                        z3="0.42783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.59772"
                        y3="-1.28524"
                        z3="-0.64923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C15H10O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/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-8635.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=000272047-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">000272047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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="28">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000129 0.000038 0.017360 0.005810</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.404839e-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">1192.6793023858</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-3.001267"
                                 y3="2.25309"
                                 z3="0.142524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.680178"
                                 y3="-0.568964"
                                 z3="-0.462606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.952815"
                                 y3="-2.082224"
                                 z3="-0.188309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.051742"
                                 y3="0.318736"
                                 z3="-0.095334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.993397"
                                 y3="-0.752876"
                                 z3="0.074517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.631104"
                                 y3="1.580732"
                                 z3="-0.083016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.273404"
                                 y3="-0.116672"
                                 z3="0.18243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.106338"
                                 y3="1.363413"
                                 z3="0.089263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.470036"
                                 y3="0.337495"
                                 z3="-0.253708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.013366"
                                 y3="2.815113"
                                 z3="-0.21446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.932203"
                                 y3="-2.160513"
                                 z3="0.14187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.464701"
                                 y3="-0.836831"
                                 z3="0.350941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.123479"
                                 y3="1.606629"
                                 z3="-0.387107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.421264"
                                 y3="2.823965"
                                 z3="-0.369013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.137826"
                                 y3="-2.893518"
                                 z3="0.31284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.393089"
                                 y3="-2.250449"
                                 z3="0.416815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.325215"
                                 y3="-0.886743"
                                 z3="-0.290636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.60101"
                                 y3="-1.727339"
                                 z3="-0.51221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.576057"
                                 y3="3.737806"
                                 z3="-0.195271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.026553"
                                 y3="-2.673343"
                                 z3="0.063657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.417978"
                                 y3="-0.303547"
                                 z3="0.428411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.20921"
                                 y3="1.605325"
                                 z3="-0.506175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.964891"
                                 y3="3.767954"
                                 z3="-0.474424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.08715"
                                 y3="-3.987016"
                                 z3="0.364681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.304221"
                                 y3="-2.843899"
                                 z3="0.547873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.338668"
                                 y3="-2.388653"
                                 z3="-1.35496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.544989"
                                 y3="-2.301428"
                                 z3="0.427833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.597718"
                                 y3="-1.285243"
                                 z3="-0.649225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.278178 0.000000 6.591459 2.312786 0.000000 3.622039 3.753458 3.063875 0.000000 3.615522 4.707932 3.242901 1.506492 0.000000 2.473986 4.832436 4.483857 1.434944 2.366812 0.000000 2.479344 6.005479 4.675657 2.381814 1.433464 2.376719 0.000000 1.263036 6.125554 5.331621 2.404732 2.391137 1.501074 1.492395 0.000000 4.880477 2.397923 2.468277 1.427232 2.713880 2.447358 3.796028 3.736387 0.000000 3.087284 4.995905 5.267453 2.499512 3.718551 1.398684 3.739278 2.587050 2.874373 0.000000 4.874517 4.916551 2.904906 2.677889 1.410575 3.760073 2.444944 3.714756 3.488163 5.077197 0.000000 3.131425 7.196034 5.584915 3.728253 2.488132 3.749960 1.402217 2.598980 5.108451 5.074773 2.865203 0.000000 5.192441 2.676232 3.698146 2.456806 3.936404 2.771438 4.756755 4.263500 1.433696 2.437789 4.879382 6.143531 0.000000 4.488468 4.077183 4.938207 2.868216 4.338329 2.416534 4.754157 3.845413 2.489620 1.416383 5.535777 6.147554 1.405468 0.000000 5.221313 6.313005 4.200320 3.908886 2.439029 4.737703 2.783211 4.262914 4.876176 6.123246 1.421286 2.447858 6.236984 6.769170 0.000000 4.528866 7.323379 5.382673 4.327802 2.849283 4.749352 2.421081 3.850067 5.549508 6.136967 2.477830 1.416963 6.779075 7.038835 1.414225 0.000000 6.198192 1.402313 1.256315 2.580698 3.341323 3.856340 4.686587 4.984595 1.493805 4.365110 3.524248 5.825568 2.503379 3.820029 4.930524 5.921079 0.000000 8.606225 1.480616 2.691429 5.005602 5.708872 6.205043 7.094670 7.409658 3.759436 6.462894 5.588551 8.160498 4.155617 5.553887 6.888584 8.064884 2.436173 0.000000 2.863587 6.060963 6.345707 3.477666 4.518095 2.160694 4.228551 2.839095 3.968882 1.095057 5.918671 5.437823 3.444737 2.203312 6.831673 6.646015 5.460122 7.534606 0.000000 5.783049 4.249040 2.030614 2.996406 2.174537 4.307108 3.440999 4.565663 3.354029 5.495514 1.090103 3.955270 4.787322 5.687954 2.189773 3.463742 2.932799 4.706613 6.444611 0.000000 2.936868 8.151349 6.643120 4.543120 3.472016 4.260573 2.166709 2.870097 5.961957 5.456751 3.959931 1.095048 6.863272 6.671879 3.452593 2.200218 6.806453 9.179003 5.610871 5.050033 0.000000 6.277773 2.225139 3.908655 3.434197 4.853887 3.863636 5.787789 5.354262 2.166993 3.429592 5.634962 7.158202 1.092241 2.168098 7.035707 7.701250 2.652981 3.611619 4.355730 5.362930 7.917780 0.000000 5.228591 4.663819 5.857183 3.962443 5.430535 3.417065 5.786616 4.761771 3.472988 2.187221 6.627193 7.166990 2.168894 1.094421 7.863033 8.106999 4.672239 6.094981 2.556414 6.748110 7.624516 2.495256 0.000000 6.310617 6.754965 4.500594 4.829697 3.426391 5.772376 3.879107 5.357547 5.633593 7.142586 2.172478 3.438241 7.041551 7.696541 1.095898 2.173444 5.432320 7.113829 7.891123 2.506809 4.359445 7.751393 8.789920 0.000000 5.276485 8.363434 6.346071 5.421290 3.944363 5.785082 3.419873 4.768908 6.641223 7.158710 3.464442 2.184467 7.873799 8.108424 2.179672 1.095226 6.962972 9.037346 7.600678 4.361096 2.545702 8.795354 9.168613 2.501136 0.000000 8.812655 2.131003 2.673437 5.224399 5.757611 6.486331 7.158559 7.596175 4.107760 6.862081 5.484034 8.137003 4.669698 6.054314 6.706819 7.933370 2.728097 1.102899 7.939326 4.548391 9.176433 4.236505 6.656874 6.841277 8.861577 0.000000 8.818788 2.131246 2.673396 5.227641 5.761646 6.490306 7.164068 7.601700 4.108984 6.864921 5.486462 8.142855 4.669127 6.054938 6.709978 7.938249 2.728540 1.102904 7.942652 4.548319 9.182936 4.233131 6.656453 6.843279 8.866634 1.796810 0.000000 9.332160 2.055442 3.759380 5.799775 6.652068 6.879871 8.000736 8.180050 4.452805 6.941680 6.635646 9.128463 4.527910 5.865738 7.959319 9.105091 3.316122 1.098931 7.971988 5.785577 10.121225 3.752441 6.225977 8.208823 10.095090 1.816806 1.816845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10O3</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="3.135536"
                                 y3="2.263608"
                                 z3="0.006484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.667816"
                                 y3="-0.322173"
                                 z3="0.003718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.975546"
                                 y3="-1.898614"
                                 z3="-0.001966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.008194"
                                 y3="0.436361"
                                 z3="-0.00135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.026995"
                                 y3="-0.673396"
                                 z3="-0.000956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.732591"
                                 y3="1.675034"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.332867"
                                 y3="-0.082209"
                                 z3="0.002818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.209182"
                                 y3="1.405052"
                                 z3="0.003755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.417352"
                                 y3="0.505718"
                                 z3="-0.002697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121773"
                                 y3="2.933292"
                                 z3="-0.00192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.923678"
                                 y3="-2.080176"
                                 z3="-0.00521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.509167"
                                 y3="-0.845445"
                                 z3="0.003458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.036066"
                                 y3="1.799035"
                                 z3="-0.00548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.293379"
                                 y3="2.992248"
                                 z3="-0.005417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.114024"
                                 y3="-2.856792"
                                 z3="-0.004786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.395128"
                                 y3="-2.257806"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.314293"
                                 y3="-0.68883"
                                 z3="-0.000725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.629027"
                                 y3="-1.448353"
                                 z3="0.007728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.742091"
                                 y3="3.835707"
                                 z3="-0.000952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.055452"
                                 y3="-2.559359"
                                 z3="-0.008845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.483498"
                                 y3="-0.345643"
                                 z3="0.006212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.127666"
                                 y3="1.836379"
                                 z3="-0.007893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.811469"
                                 y3="3.956268"
                                 z3="-0.007745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.030594"
                                 y3="-3.949505"
                                 z3="-0.007962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.293517"
                                 y3="-2.884239"
                                 z3="0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.48412"
                                 y3="-2.071668"
                                 z3="0.905986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.490832"
                                 y3="-2.072794"
                                 z3="-0.890811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.618441"
                                 y3="-0.97013"
                                 z3="0.011162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6434791 0.3428931 0.2240164</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= 8256 NPrTT= 43186 LenC2= 7459 LenP2D= 25019.</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= 200 RedAO= T EigKep= 2.19D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">-801.996401591262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.066460549911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070058958649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.131445788168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064985238257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.740386695518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.391059092650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.234801397678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494414702160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.259627997999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024826600320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261619744626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001991746627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261721743539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101998913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261732602975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010859437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261738870683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006267707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261750734174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011863491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261750761602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261750948559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751036322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751063914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751064762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751064876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751064913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.261751064895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-802.261751065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.984040935597e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256545709340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463200562329e+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=206216584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141334 IEndB=      141334 NGot=   939524096 MDV=   737367713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367713 LenY=   737327272</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523612 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=206083702.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 7.16D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 2.10D+02 3.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 1.15D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 6.05D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 1.13D-07 3.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.84D-11 7.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 5.22D-15 1.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 427 with 87 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 180.49 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">247.956 -18.100 224.938 0.130 0.058 68.578</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">504.690 -24.933 522.984 0.517 0.349 104.329</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">PT1768.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T03:26:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.81760 -18.77152 -18.76500 -10.04327 -9.99327 -9.95950 -9.95086 -9.94860 -9.93518 -9.93132 -9.93021 -9.92694 -9.92680 -9.92250 -9.92139 -9.92085 -9.92068 -9.91182 -1.01982 -0.95523 -0.93997 -0.82487 -0.78919 -0.74300 -0.72299 -0.69311 -0.67122 -0.66493 -0.61493 -0.59525 -0.56242 -0.54758 -0.52015 -0.50588 -0.47266 -0.47022 -0.44365 -0.44018 -0.43427 -0.42453 -0.40619 -0.40244 -0.39536 -0.39428 -0.39050 -0.37907 -0.37076 -0.37057 -0.34299 -0.33824 -0.33204 -0.32819 -0.32480 -0.31235 -0.30925 -0.27571 -0.26844 -0.25007 -0.23995 -0.23867 -0.21841 -0.21156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12543 -0.10395 -0.05702 -0.02607 -0.01299 0.01733 0.03312 0.08406 0.09256 0.10034 0.10589 0.11947 0.12043 0.12302 0.12721 0.14217 0.14724 0.16013 0.16481 0.17061 0.17688 0.17983 0.19071 0.19292 0.20726 0.21493 0.22459 0.22981 0.23714 0.24533 0.25190 0.25417 0.26041 0.26877 0.27311 0.28088 0.28187 0.28977 0.29515 0.30601 0.30788 0.32582 0.33629 0.33784 0.34168 0.35104 0.35613 0.35667 0.36690 0.36747 0.37038 0.37251 0.38161 0.38771 0.39918 0.41675 0.41802 0.42872 0.43576 0.43731 0.45532 0.46327 0.46944 0.47927 0.49122 0.50978 0.52431 0.52512 0.54204 0.54871 0.55845 0.57460 0.58707 0.59925 0.61748 0.62593 0.64613 0.65523 0.67370 0.71270 0.71625 0.73556 0.76929 0.77345 0.79386 0.80830 0.81966 0.82756 0.82869 0.84025 0.86296 0.91364 0.93387 0.94458 0.95152 0.96529 0.98704 1.00668 1.02408 1.03320 1.03713 1.05571 1.06651 1.09478 1.10665 1.13702 1.14280 1.16635 1.20043 1.20414 1.22982 1.23169 1.27450 1.32313 1.40902 1.44643 1.47502 1.68543 1.69850 1.77334 22.22739 22.43987 22.49349 22.50226 22.51937 22.57396 22.59633 22.60046 22.61870 22.67984 22.69662 22.70675 22.73287 22.78459 22.78821 41.50175 41.54672 41.55782</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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="28">-0.158168 -0.293134 -0.270497 0.193655 0.271071 0.196993 0.192525 -0.324539 0.126180 -0.426013 -0.361465 -0.425605 -0.318772 -0.228206 -0.241525 -0.225283 0.178732 -0.498157 0.287558 0.329054 0.281359 0.280870 0.241949 0.232292 0.236802 0.243854 0.243851 0.234619</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O 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="18">-0.158168 -0.293134 -0.270497 0.193655 0.271071 0.196993 0.192525 -0.324539 0.126180 -0.138455 -0.032410 -0.144245 -0.037902 0.013743 -0.009233 0.011519 0.178732 0.224167</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.41109493e+00 -5.75276865e-01 -2.56162584e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47955522e+02 -1.81003868e+01 2.24938336e+02 1.30292298e-01 5.80122294e-02 6.85782050e+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">-6.7036 -2.7270 -0.0005 0.0005 0.0007 6.7259 21.3058 54.2930 99.6705</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">21.2887 54.2762 99.6691 114.3467 131.0839 136.2544 153.7668 203.2535 218.0432 274.5714 280.3281 285.2513 338.6703 371.9631 415.3818 444.6412 469.7818 480.7379 531.9296 564.0716 571.8832 626.2353 663.5949 668.4670 722.8731 729.1348 759.6641 764.0939 794.3174 804.2479 810.6723 865.7849 905.2245 923.3908 968.8892 970.5224 987.0771 992.8035 1006.8727 1019.0751 1028.1122 1064.3059 1087.3589 1105.6258 1113.1697 1145.9489 1167.8351 1174.1045 1190.5935 1206.1822 1241.0172 1255.6765 1295.0202 1371.6370 1391.2429 1421.7159 1429.3410 1450.7647 1451.1945 1457.8009 1463.1923 1468.4046 1569.2585 1589.3673 1605.7669 1614.6077 1621.1406 1635.3555 3004.6547 3106.8064 3133.8986 3145.0331 3147.7488 3148.8409 3162.5006 3165.1399 3188.8069 3198.0764</array>
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                        <array dataType="xsd:double" id="a1.39" size="3">0.000002495 -0.000052730 0.000010532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000022587 -0.000014950 0.000003306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000120422 -0.000007075 0.000013117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000024818 -0.000009268 -0.000027110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000023320 0.000093214 -0.000002699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000027120 -0.000019498 0.000015958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000027210 -0.000026195 -0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000014673 -0.000008901 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000030172 -0.000043325 -0.000017457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000001318 -0.000002127 -0.000009593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000016773 0.000022258 -0.000044162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000003030 -0.000005805 0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000004109 0.000000213 0.000006092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000001419 -0.000021345 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000002902 0.000006366 0.000012357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000007477 0.000018733 -0.000010499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000007967 0.000006250 0.000002680</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.680178"
                        y3="-0.568964"
                        z3="-0.462606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.952815"
                        y3="-2.082224"
                        z3="-0.188309"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.051742"
                        y3="0.318736"
                        z3="-0.095334"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.993397"
                        y3="-0.752876"
                        z3="0.074517"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.631104"
                        y3="1.580732"
                        z3="-0.083016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.273404"
                        y3="-0.116672"
                        z3="0.18243"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.106338"
                        y3="1.363413"
                        z3="0.089263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.470036"
                        y3="0.337495"
                        z3="-0.253708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.013366"
                        y3="2.815113"
                        z3="-0.21446"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.932203"
                        y3="-2.160513"
                        z3="0.14187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.464701"
                        y3="-0.836831"
                        z3="0.350941"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.123479"
                        y3="1.606629"
                        z3="-0.387107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.421264"
                        y3="2.823965"
                        z3="-0.369013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.137826"
                        y3="-2.893518"
                        z3="0.31284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.393089"
                        y3="-2.250449"
                        z3="0.416815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.325215"
                        y3="-0.886743"
                        z3="-0.290636"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60101"
                        y3="-1.727339"
                        z3="-0.51221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.576057"
                        y3="3.737806"
                        z3="-0.195271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.026553"
                        y3="-2.673343"
                        z3="0.063657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.417978"
                        y3="-0.303547"
                        z3="0.428411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20921"
                        y3="1.605325"
                        z3="-0.506175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.964891"
                        y3="3.767954"
                        z3="-0.474424"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.08715"
                        y3="-3.987016"
                        z3="0.364681"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.304221"
                        y3="-2.843899"
                        z3="0.547873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.338668"
                        y3="-2.388653"
                        z3="-1.35496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.544989"
                        y3="-2.301428"
                        z3="0.427833"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.597718"
                        y3="-1.285243"
                        z3="-0.649225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,14,11,12,10,13,5,7,6,9,4,8,17,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s2s3s9;s2;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
