<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.18094"
                        y3="-0.8972"
                        z3="-0.16351"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.12592"
                        y3="0.78678"
                        z3="1.09126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93121"
                        y3="-3.39009"
                        z3="0.05199"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.00977"
                        y3="2.60651"
                        z3="0.31355"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.06756"
                        y3="-2.17581"
                        z3="0.18262"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.46349"
                        y3="0.58191"
                        z3="-0.12388"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13813"
                        y3="0.2492"
                        z3="0.01172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06996"
                        y3="1.23054"
                        z3="-0.01127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82455"
                        y3="-1.0679"
                        z3="-0.06296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32701"
                        y3="0.24459"
                        z3="0.09777"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.98655"
                        y3="-1.05176"
                        z3="0.10195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.29577"
                        y3="0.88549"
                        z3="-1.34147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19676"
                        y3="-2.26271"
                        z3="-0.05117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.96048"
                        y3="2.69098"
                        z3="0.07204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.25341"
                        y3="-2.2230"
                        z3="0.03641"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03848"
                        y3="1.40351"
                        z3="0.16802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.47395"
                        y3="-1.11057"
                        z3="0.18176"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.48619"
                        y3="1.33749"
                        z3="0.24956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.17694"
                        y3="0.17289"
                        z3="0.25662"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.45229"
                        y3="2.73268"
                        z3="0.40568"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.81946"
                        y3="1.84661"
                        z3="-1.23663"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.05548"
                        y3="0.10857"
                        z3="-1.51928"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.68551"
                        y3="0.93308"
                        z3="-2.25562"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72556"
                        y3="-3.20721"
                        z3="-0.10149"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.54048"
                        y3="3.08035"
                        z3="0.92998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.91252"
                        y3="3.02728"
                        z3="0.20976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.34541"
                        y3="3.18982"
                        z3="-0.83143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.57802"
                        y3="2.39155"
                        z3="0.17114"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.90936"
                        y3="0.19227"
                        z3="1.18389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.25646"
                        y3="0.10122"
                        z3="0.31646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.33406"
                        y3="-4.18734"
                        z3="0.00434"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.58436"
                        y3="3.82043"
                        z3="0.44414"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.81339"
                        y3="2.25507"
                        z3="1.32177"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.92433"
                        y3="2.30508"
                        z3="-0.48422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C15H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</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/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/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-27322.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=000291733.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 14 16 16 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 9 6 29 15 31 18 20 17 8 12 8 9 10 14 13 11 16 15 17 21 22 23 15 24 25 26 27 18 28 19 19 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5064 1.3708 1.3991 0.9878 1.3497 0.9972 1.3743 1.451 1.2195 1.5412 1.5058 1.3535 1.4871 1.4677 1.4669 1.3497 1.4545 1.3617 1.3833 1.4907 1.0995 1.1011 1.1002 1.4534 1.0836 1.1064 1.1092 1.1015 1.4515 1.0901 1.4653 1.3541 1.0835 1.0964 1.0944 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 6 15 18 1 1 1 2 2 8 8 8 9 6 6 7 1 1 7 7 7 11 10 10 15 6 6 6 21 21 22 9 9 15 8 8 8 25 25 26 3 3 11 10 10 18 5 5 11 4 4 16 17 17 18 4 4 4 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">9 29 31 20 2 8 12 8 12 12 9 10 10 7 14 14 7 13 13 11 16 16 15 17 17 21 22 23 22 23 23 15 24 24 25 26 27 26 27 27 11 13 13 18 28 28 11 19 19 16 19 19 18 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.8149 111.6441 112.9567 117.518 104.7996 104.2152 106.2819 107.6396 114.2726 118.2944 108.8759 133.675 117.4483 108.5789 119.3824 132.029 110.495 124.8275 124.6721 117.1058 121.4625 121.4316 120.9421 119.1936 119.8641 111.2469 111.6965 111.9632 107.6708 107.7949 106.2042 116.1318 122.9686 120.8995 110.8112 112.2982 112.2234 106.9972 107.0647 107.14 117.7377 118.5645 123.6976 119.0329 123.4262 117.5404 121.3458 122.1102 116.544 109.9138 126.8418 123.2444 120.5532 115.0155 124.4313 102.0201 110.0739 110.0739 111.3372 111.3594 111.5823</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 9 6 6 29 29 29 31 31 20 20 18 18 18 1 1 2 2 12 12 1 1 1 2 2 2 8 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 1 1 7 7 7 7 16 16 7 7 11 11 10 10 17 17 10 10 15 15 9 9 24 24 10 10 28 28 5 5 11 11 4 4 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 9 9 6 6 6 15 15 18 18 20 20 20 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">2 8 12 7 13 1 8 12 11 13 16 19 32 33 34 7 14 7 14 7 14 21 22 23 21 22 23 21 22 23 6 14 6 14 1 13 1 13 11 16 11 16 25 26 27 25 26 27 15 24 15 24 15 17 15 17 18 28 18 28 3 13 3 13 5 19 5 19 3 11 3 11 4 19 4 19 18 30 18 30 17 30 17 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">112.0055 -0.9649 -126.6545 1.4377 -179.3781 53.5477 164.0677 -62.3804 -179.8383 0.318 -179.7442 0.3412 179.8319 61.5453 -61.8559 0.114 179.1148 -110.8057 68.1951 117.8133 -63.186 -161.523 -41.1771 77.7893 -46.4592 73.8866 -167.147 81.8764 -157.7777 -38.8113 0.7176 -178.1102 -179.6245 1.5477 -1.4022 179.412 178.8766 -0.3092 -179.6718 0.4526 -0.0365 -179.9121 -57.0053 -176.601 62.6261 121.7196 2.1239 -118.6491 -178.8253 1.2785 0.2455 -179.6506 0.4259 -179.7321 -179.6985 0.1436 179.9113 -0.3758 0.041 179.7539 179.6443 -0.5207 -0.1967 179.6383 179.7036 -0.2151 -0.4527 179.6287 -179.9904 0.1758 -0.092 -179.9257 179.9228 -0.1589 0.1931 -179.8887 -179.8096 0.2411 0.1084 -179.8409 179.9815 -0.0742 0.0775 -179.9782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9755 LenP2D= 31827.</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= 228 RedAO= T EigKep= 1.59D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 18 out of a maximum of 191</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="96">0.00134 0.00441 0.00621 0.00796 0.01021 0.01272 0.01329 0.01495 0.01591 0.01678 0.01755 0.01816 0.01835 0.01944 0.02001 0.02024 0.02038 0.02070 0.02114 0.02220 0.02303 0.02558 0.03712 0.05472 0.05832 0.05904 0.07244 0.07419 0.07592 0.09996 0.10585 0.11418 0.14695 0.14977 0.15727 0.15888 0.15985 0.15998 0.16001 0.16003 0.16009 0.16021 0.16026 0.16052 0.16142 0.16248 0.16355 0.20624 0.21432 0.23541 0.23737 0.23891 0.24733 0.24918 0.25008 0.25013 0.25106 0.25712 0.25976 0.28095 0.28983 0.30043 0.31262 0.31968 0.32538 0.33011 0.33576 0.33662 0.33673 0.33745 0.34078 0.34261 0.34312 0.34390 0.34918 0.35563 0.35608 0.35935 0.36224 0.37132 0.37631 0.38169 0.38634 0.40979 0.42095 0.48155 0.48562 0.49814 0.50169 0.51295 0.51629 0.53522 0.53559 0.54750 0.60217 0.84000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20329732D-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">0.00021532 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.88468 2.62446 2.72407 1.87564 2.61937 1.87726 2.64955 2.77168 2.42826 2.88446 2.89939 2.61907 2.76139 2.77860 2.82956 2.59358 2.77148 2.64042 2.67576 2.82782 2.08566 2.08926 2.08239 2.73710 2.07016 2.08237 2.09231 2.09576 2.71501 2.05999 2.77278 2.62049 2.06655 2.07810 2.09134 2.09148 1.86353 1.91418 1.92869 2.04197 1.90562 1.81571 1.85127 1.88400 1.96361 2.03460 1.88328 2.33372 2.06609 1.90842 2.09595 2.27800 1.95330 2.18166 2.14823 2.07189 2.11463 2.09663 2.06906 2.08538 2.12871 1.92195 1.92091 1.93216 1.90030 1.90219 1.88562 2.05904 2.11457 2.10952 1.93811 1.93527 1.95410 1.87740 1.89260 1.86299 2.08650 2.04482 2.15186 2.10845 2.13208 2.04260 2.16410 2.08587 2.03321 1.97345 2.19237 2.11737 2.12524 2.01051 2.14744 1.83682 1.93719 1.93723 1.92072 1.92095 1.91002 1.99137 -0.01642 -2.17182 0.02954 -3.11471 1.24657 -3.07327 -0.80381 3.13744 -0.00266 -3.14053 0.00157 -3.14123 1.06463 -1.06361 -0.00245 3.10044 -2.02548 1.07740 2.02847 -1.15184 -3.11269 -1.01757 1.06580 -1.03035 1.06477 -3.13504 1.15937 -3.02870 -0.94532 0.01956 -3.07797 -3.13686 0.04880 -0.03181 3.11238 3.12197 -0.01703 -3.10284 0.04809 0.02272 -3.10954 -0.11352 -2.19978 2.00478 2.98001 0.89375 -1.18487 -3.13614 0.01710 0.00251 -3.12744 -0.01474 3.13569 3.11762 -0.01513 -3.14075 0.01208 0.01031 -3.12005 -3.13990 0.00010 -0.00738 3.13263 -3.13303 0.00995 0.01772 -3.12249 -3.13685 0.00629 -0.00687 3.13628 -3.14136 -0.00025 -0.01045 3.13066 -3.14046 -0.00109 -0.00019 3.13918 3.13621 -0.00299 -0.00484 3.13915</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="181">-0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00008 -0.00007 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00009 0.00006 0.00004 0.00009 0.00011 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00012 -0.00005 -0.00011 -0.00003 -0.00009 -0.00013 -0.00013 -0.00013 -0.00009 -0.00009 -0.00010 -0.00015 -0.00014 -0.00015 0.00007 0.00013 0.00002 0.00008 -0.00005 -0.00008 -0.00001 -0.00003 0.00006 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00006 -0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00007 0.00005 0.00003 -0.00002 -0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00008 0.00000 -0.00010 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00004 0.00006 0.00005 -0.00002 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00009 0.00003 0.00009 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00011 0.00006 -0.00024 -0.00021 -0.00026 0.00012 0.00010 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00012 -0.00001 -0.00012 -0.00001 -0.00004 0.00008 0.00011 0.00010 0.00013 0.00010 0.00009 0.00011 0.00003 0.00003 0.00005 0.00019 0.00006 0.00005 -0.00009 -0.00019 -0.00015 -0.00007 -0.00003 0.00028 0.00020 0.00013 0.00005 -0.00027 -0.00028 -0.00023 -0.00013 -0.00014 -0.00009 -0.00001 0.00002 -0.00006 -0.00003 -0.00013 -0.00008 -0.00005 -0.00001 0.00008 0.00025 0.00001 0.00017 0.00001 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00008 0.00006 0.00006 0.00003 0.00001 0.00001 -0.00014 -0.00014 0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00013 0.00004 0.00012 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00003 0.00007 -0.00007 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00010 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00008 0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00012 0.00010 -0.00016 -0.00015 -0.00022 0.00021 0.00021 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00019 -0.00013 -0.00017 -0.00012 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00012 -0.00010 0.00026 0.00019 0.00006 -0.00001 -0.00024 -0.00023 -0.00008 -0.00006 0.00034 0.00023 0.00013 0.00001 -0.00026 -0.00026 -0.00020 -0.00019 -0.00019 -0.00012 -0.00002 0.00000 -0.00004 -0.00002 -0.00010 -0.00007 0.00002 0.00005 0.00012 0.00022 0.00000 0.00010 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00009 0.00001 -0.00006 0.00008 0.00007 0.00007 0.00006 0.00000 0.00000 -0.00009 -0.00010 0.00003 -0.00001 0.00009 0.00005 -0.00005 -0.00001 -0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.88454 2.62450 2.72418 1.87565 2.61936 1.87725 2.64956 2.77170 2.42819 2.88445 2.89937 2.61909 2.76137 2.77857 2.82956 2.59356 2.77148 2.64042 2.67575 2.82788 2.08566 2.08926 2.08240 2.73713 2.07016 2.08236 2.09234 2.09576 2.71502 2.06000 2.77281 2.62049 2.06655 2.07810 2.09134 2.09148 1.86355 1.91413 1.92870 2.04201 1.90562 1.81574 1.85135 1.88394 1.96357 2.03462 1.88328 2.33370 2.06612 1.90840 2.09605 2.27794 1.95328 2.18168 2.14823 2.07187 2.11463 2.09665 2.06907 2.08539 2.12869 1.92193 1.92094 1.93217 1.90029 1.90218 1.88561 2.05902 2.11462 2.10949 1.93813 1.93519 1.95414 1.87744 1.89262 1.86296 2.08652 2.04480 2.15186 2.10844 2.13210 2.04260 2.16412 2.08589 2.03317 1.97344 2.19238 2.11737 2.12527 2.01048 2.14743 1.83683 1.93718 1.93723 1.92073 1.92095 1.91002 1.99135 -0.01638 -2.17185 0.02966 -3.11461 1.24642 -3.07342 -0.80403 3.13766 -0.00245 -3.14052 0.00158 -3.14127 1.06459 -1.06364 -0.00263 3.10030 -2.02565 1.07728 2.02840 -1.15185 -3.11271 -1.01759 1.06579 -1.03035 1.06476 -3.13503 1.15925 -3.02882 -0.94543 0.01982 -3.07777 -3.13679 0.04879 -0.03205 3.11216 3.12188 -0.01709 -3.10249 0.04832 0.02285 -3.10952 -0.11378 -2.20005 2.00458 2.97983 0.89356 -1.18499 -3.13616 0.01709 0.00247 -3.12746 -0.01484 3.13562 3.11764 -0.01509 -3.14063 0.01230 0.01030 -3.11994 -3.13992 0.00010 -0.00742 3.13259 -3.13305 0.00986 0.01772 -3.12255 -3.13677 0.00637 -0.00680 3.13634 -3.14136 -0.00025 -0.01055 3.13056 -3.14044 -0.00110 -0.00010 3.13924 3.13616 -0.00300 -0.00489 3.13914</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">0.000040 0.000006 0.001229 0.000215</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.904917e-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="36">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 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 14 16 16 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 9 6 29 15 31 18 20 17 8 12 8 9 10 14 13 11 16 15 17 21 22 23 15 24 25 26 27 18 28 19 19 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5265 1.3888 1.4415 0.9925 1.3861 0.9934 1.4021 1.4667 1.285 1.5264 1.5343 1.386 1.4613 1.4704 1.4973 1.3725 1.4666 1.3973 1.4159 1.4964 1.1037 1.1056 1.102 1.4484 1.0955 1.1019 1.1072 1.109 1.4367 1.0901 1.4673 1.3867 1.0936 1.0997 1.1067 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 6 15 18 1 1 1 2 2 8 8 8 9 6 6 7 1 1 7 7 7 11 10 10 15 6 6 6 21 21 22 9 9 15 8 8 8 25 25 26 3 3 11 10 10 18 5 5 11 4 4 16 17 17 18 4 4 4 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">9 29 31 20 2 8 12 8 12 12 9 10 10 7 14 14 7 13 13 11 16 16 15 17 17 21 22 23 22 23 23 15 24 24 25 26 27 26 27 27 11 13 13 18 28 28 11 19 19 16 19 19 18 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">106.7726 109.6747 110.5059 116.9963 109.1842 104.0327 106.0702 107.9454 112.5065 116.574 107.9041 133.7125 118.3785 109.3446 120.0893 130.52 111.9158 124.9997 123.0843 118.7104 121.1594 120.128 118.5485 119.4835 121.966 110.1197 110.0603 110.7045 108.8789 108.9874 108.0382 117.974 121.1559 120.8666 111.0458 110.883 111.9615 107.5673 108.4379 106.7417 119.5479 117.1594 123.2926 120.8052 122.1594 117.0324 123.994 119.5114 116.4946 113.0703 125.6133 121.3164 121.7672 115.1936 123.0391 105.242 110.9926 110.9952 110.0494 110.0625 109.4362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">9 9 9 6 6 29 29 29 31 31 20 20 18 18 18 1 1 2 2 12 12 1 1 1 2 2 2 8 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 1 1 7 7 7 7 16 16 7 7 11 11 10 10 17 17 10 10 15 15 9 9 24 24 10 10 28 28 5 5 11 11 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">6 6 6 9 9 6 6 6 15 15 18 18 20 20 20 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">2 8 12 7 13 1 8 12 11 13 16 19 32 33 34 7 14 7 14 7 14 21 22 23 21 22 23 21 22 23 6 14 6 14 1 13 1 13 11 16 11 16 25 26 27 25 26 27 15 24 15 24 15 17 15 17 18 28 18 28 3 13 3 13 5 19 5 19 3 11 3 11 4 19 4 19 18 30 18 30 17 30 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">114.0971 -0.941 -124.4361 1.6924 -178.4599 71.4235 -176.0852 -46.0551 179.7621 -0.1524 -179.9391 0.0898 -179.9793 60.9986 -60.9403 -0.1401 177.6419 -116.0515 61.7305 116.2225 -65.9955 -178.3442 -58.3027 61.0659 -59.0349 61.0066 -179.6248 66.4269 -173.5316 -54.163 1.1207 -176.3545 -179.7287 2.796 -1.8224 178.3264 178.8755 -0.9757 -177.7794 2.7554 1.3019 -178.1634 -6.5043 -126.0382 114.8654 170.7422 51.2084 -67.888 -179.6877 0.9795 0.1437 -179.1891 -0.8444 179.6619 178.6265 -0.8671 -179.9518 0.6923 0.5905 -178.7655 -179.9032 0.0058 -0.4228 179.4863 -179.5092 0.5701 1.0151 -178.9056 -179.7283 0.3606 -0.3934 179.6954 -179.9868 -0.0143 -0.5989 179.3736 -179.9353 -0.0625 -0.0109 179.862 179.6916 -0.1712 -0.2773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.180941"
                                 y3="-0.8972"
                                 z3="-0.163509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.125924"
                                 y3="0.786778"
                                 z3="1.091256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.931206"
                                 y3="-3.390089"
                                 z3="0.051988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.009768"
                                 y3="2.606506"
                                 z3="0.313545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.067563"
                                 y3="-2.17581"
                                 z3="0.182624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.463488"
                                 y3="0.581913"
                                 z3="-0.123882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.138125"
                                 y3="0.2492"
                                 z3="0.011723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.069963"
                                 y3="1.230536"
                                 z3="-0.011266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.82455"
                                 y3="-1.067903"
                                 z3="-0.062961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.327012"
                                 y3="0.244592"
                                 z3="0.097767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.98655"
                                 y3="-1.051759"
                                 z3="0.101952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.295773"
                                 y3="0.885493"
                                 z3="-1.341465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.196762"
                                 y3="-2.26271"
                                 z3="-0.051168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.960475"
                                 y3="2.690982"
                                 z3="0.072043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.253408"
                                 y3="-2.223002"
                                 z3="0.036408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.038483"
                                 y3="1.403509"
                                 z3="0.168018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.473945"
                                 y3="-1.110567"
                                 z3="0.181761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.486189"
                                 y3="1.337491"
                                 z3="0.249562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.176942"
                                 y3="0.17289"
                                 z3="0.256622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.452288"
                                 y3="2.732681"
                                 z3="0.405675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.819461"
                                 y3="1.846606"
                                 z3="-1.236631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.055482"
                                 y3="0.108573"
                                 z3="-1.519278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.685507"
                                 y3="0.933079"
                                 z3="-2.255618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.725559"
                                 y3="-3.207206"
                                 z3="-0.101493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.540481"
                                 y3="3.080349"
                                 z3="0.929976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.912516"
                                 y3="3.027278"
                                 z3="0.209756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.345411"
                                 y3="3.189825"
                                 z3="-0.831425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.578021"
                                 y3="2.391548"
                                 z3="0.171144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.909356"
                                 y3="0.192266"
                                 z3="1.18389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.256461"
                                 y3="0.101215"
                                 z3="0.316456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.33406"
                                 y3="-4.187345"
                                 z3="0.004335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.584356"
                                 y3="3.820433"
                                 z3="0.444136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.813391"
                                 y3="2.255065"
                                 z3="1.321774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.924331"
                                 y3="2.305083"
                                 z3="-0.484216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.302870 0.000000 4.813594 6.640848 0.000000 7.129405 7.405022 6.352006 0.000000 6.387367 7.832547 2.460805 4.784457 0.000000 1.506379 1.399054 5.926303 6.796570 7.096028 0.000000 2.349050 3.222006 4.186667 4.780482 4.857746 2.352956 0.000000 2.405143 2.374753 5.510099 5.272804 6.167249 1.541203 1.353466 0.000000 1.370783 3.173071 3.605545 6.083886 5.022006 2.326311 1.487117 2.312082 0.000000 3.698336 4.594521 3.684841 3.580835 3.657344 3.811929 1.467669 2.594121 2.525410 0.000000 4.178796 5.522348 2.339518 4.185820 2.366562 4.745811 2.492966 3.816276 2.815979 1.454487 0.000000 2.410067 2.440640 6.895188 7.685823 8.118691 1.505778 3.493813 2.615858 3.399599 4.883880 5.808557 0.000000 2.411266 4.380011 2.410368 6.444934 4.271613 3.638023 2.513381 3.600950 1.349748 2.937794 2.501340 4.602164 0.000000 3.797377 3.058424 6.733621 4.976824 6.998504 2.597231 2.577246 1.466912 3.763764 3.349341 4.763818 3.272829 5.013731 0.000000 3.686797 5.417567 1.349720 5.567627 2.818346 4.659244 2.837033 4.162601 2.379504 2.469454 1.383331 5.679465 1.453355 5.389785 0.000000 4.817334 5.282407 4.796202 2.313946 4.114475 4.585626 2.468700 3.118413 3.789220 1.361696 2.456706 5.567869 4.299480 3.265049 3.712849 0.000000 5.669433 6.927147 2.755559 3.757806 1.219478 6.181506 3.863280 5.115185 4.305667 2.540243 1.490695 7.220357 3.854320 5.841908 2.487855 2.895051 0.000000 6.105803 6.688182 4.980665 1.374274 3.561708 6.009078 3.791648 4.564865 4.946318 2.424771 2.824752 6.980736 5.159071 4.651481 4.208070 1.451503 2.449027 0.000000 6.460981 7.375996 4.216637 2.440015 2.352410 6.663887 4.322685 5.359141 5.163005 2.855254 2.514260 7.674839 5.015593 5.724326 3.786270 2.468862 1.465289 1.354062 0.000000 8.471493 8.822827 7.071876 1.450956 5.104948 8.219838 6.129893 6.705970 7.352738 4.827349 5.140581 9.110059 7.554760 6.421571 6.505824 3.671137 4.328341 2.415879 2.863783 0.000000 3.371173 2.650148 7.883761 8.017314 8.966564 2.162480 4.202657 3.072589 4.340663 5.552770 6.625865 1.099535 5.604975 3.255672 6.626940 6.040272 7.996904 7.472649 8.305034 9.457676 0.000000 2.522616 2.852881 7.109849 8.639859 8.608062 2.169245 4.208257 3.527921 3.734150 5.621795 6.362461 1.101081 4.761098 4.333614 6.003392 6.454474 7.814864 7.843203 8.422040 10.049332 1.776613 0.000000 2.825142 3.378896 6.732672 7.363943 7.823948 2.171844 3.478172 2.781291 3.503546 4.702419 5.596949 1.100166 4.611564 3.388800 5.543400 5.330234 6.932255 6.673028 7.347275 8.748986 1.777278 1.760352 0.000000 2.730954 4.810022 2.667471 7.509649 4.911061 4.168731 3.507797 4.452001 2.141939 4.020903 3.470285 4.989360 1.083620 5.905415 2.214494 5.382495 4.702336 6.206153 5.965552 8.585177 6.033389 4.908451 5.061977 0.000000 4.174541 2.792867 7.395272 5.604443 7.722428 2.864392 3.290166 2.128176 4.325098 4.117840 5.495442 3.613570 5.596115 1.106374 6.060512 4.025091 6.577847 5.363574 6.449469 7.021010 3.377878 4.599514 4.008723 6.423502 0.000000 4.548253 4.015330 6.678832 3.946154 6.550869 3.549448 2.794250 2.148678 4.204365 3.048329 4.500735 4.294177 5.304041 1.109179 5.380973 2.538654 5.347024 3.795808 4.987323 5.376457 4.330155 5.354677 4.260659 6.294975 1.780956 0.000000 4.224689 3.555498 7.403506 5.507192 7.688863 2.924366 3.288725 2.141809 4.357761 4.084071 5.473956 3.061699 5.626574 1.101487 6.066769 3.954813 6.538051 5.286212 6.386088 6.924457 2.844179 4.160738 2.986149 6.468309 1.775548 1.778670 0.000000 5.005762 5.054601 5.793640 2.445379 5.201799 4.437974 2.749587 2.897075 4.218407 2.162824 3.468147 5.320719 4.986120 2.558016 4.627915 1.090072 3.982392 2.181351 3.418207 3.896322 5.604606 6.309188 5.118005 6.060269 3.282579 1.620908 3.191997 0.000000 2.447415 0.987821 6.944540 8.324577 8.381023 1.988121 3.949608 3.250931 3.557905 5.348079 6.122083 2.689696 4.619051 4.021901 5.814152 6.154339 7.564045 7.541790 8.139313 9.731377 2.933231 2.708408 3.725161 4.831685 3.743937 4.996094 4.429522 5.997816 0.000000 7.519451 8.445987 4.828713 2.798345 2.572204 7.747424 5.405212 6.434781 6.203990 3.938141 3.473856 8.746685 5.954908 6.739208 4.637332 3.474678 2.159611 2.160258 1.083549 2.640250 9.371810 9.491167 8.389423 6.848715 7.446480 5.940669 7.378472 4.335627 9.207222 0.000000 4.817516 6.768660 0.997232 7.308313 3.398544 6.097838 4.674432 5.927310 3.794080 4.432927 3.204243 6.998587 2.459820 7.251266 1.966260 5.637433 3.751953 5.934274 5.211264 8.062731 8.031646 7.058574 6.890794 2.283397 7.870144 7.324407 7.893079 6.585528 6.932947 5.820171 0.000000 9.106324 9.246124 8.092646 1.992486 6.190636 8.693587 6.759251 7.155062 8.076327 5.570600 6.066263 9.521499 8.406621 6.651987 7.446238 4.300114 5.370050 3.256557 3.914147 1.096415 9.754627 10.514722 9.166031 9.460468 7.179629 5.558744 7.074348 4.262271 10.190260 3.735827 9.076505 0.000000 8.720790 9.062028 6.967889 2.095971 4.896757 8.567152 6.415627 7.085705 7.551283 5.066339 5.202669 9.588818 7.643115 6.901964 6.519102 4.038097 4.254423 2.721663 2.854464 1.094418 9.975175 10.491599 9.315398 8.638285 7.410400 5.883783 7.533823 4.391006 9.940119 2.441292 7.956425 1.809166 0.000000 8.720832 9.310987 6.976213 2.095908 4.895985 8.570570 6.420746 7.092142 7.556579 5.071456 5.207504 9.368054 7.649839 6.918012 6.526264 4.042037 4.256123 2.723821 2.854550 1.094336 9.783548 10.270963 8.896604 8.645973 7.637041 5.922157 7.331608 4.396292 10.195488 2.438065 7.966234 1.809339 1.810085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5295247 0.2450786 0.1737485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.03622 -9.98473 -9.98391 -9.95842 -9.94535 -9.94348 -9.93861 -9.93354 -9.92371 -9.91549 -9.91221 -9.91074 -9.89800 -9.89483 -9.87723 -1.02899 -1.00092 -0.97981 -0.96371 -0.92553 -0.80032 -0.76438 -0.74846 -0.70991 -0.68984 -0.67468 -0.65925 -0.64994 -0.60916 -0.58083 -0.56943 -0.53975 -0.52788 -0.50620 -0.48419 -0.47819 -0.46726 -0.45791 -0.43862 -0.43214 -0.41773 -0.41262 -0.40482 -0.39723 -0.39139 -0.38383 -0.37911 -0.37428 -0.36894 -0.35727 -0.34920 -0.34735 -0.34029 -0.32667 -0.32566 -0.31150 -0.30512 -0.30255 -0.30007 -0.29129 -0.28178 -0.26268 -0.23417 -0.23321 -0.19688 -0.16574 -0.15372</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13237 0.85924 0.95047 0.90229 1.07046 1.06897 1.28838 0.25063 0.27323 0.46340 1.13227 0.85949 0.94262 0.89236 1.11971 1.23745 1.11809 0.30308 0.44735 0.34346 1.13233 0.85933 0.95881 0.88257 1.20278 0.98507 1.26917 0.37933 0.17858 0.49311 1.13230 0.85937 0.94465 0.89125 1.04014 1.10919 1.29855 0.20028 0.31033 0.47646 1.13242 0.85924 0.96984 0.84032 1.27739 1.14437 0.99196 0.37084 0.25116 0.35988 1.17461 0.81366 0.76719 0.50035 0.91053 0.70968 0.82880 0.08138 0.10036 0.06797 1.17429 0.81369 0.74979 0.49767 0.93456 0.89634 0.80375 -0.04343 0.04499 0.24709 1.17433 0.81377 0.75379 0.37081 0.88523 0.93123 0.77496 -0.12777 -0.11079 0.18440 1.17444 0.81370 0.78052 0.28549 0.77213 0.98084 0.78934 -0.00025 -0.04273 0.16664 1.17430 0.81370 0.75220 0.42440 0.89939 0.94077 0.78908 -0.23467 -0.38661 0.20178 1.17418 0.81379 0.73712 0.48571 0.91466 0.89044 0.85738 0.01562 -0.12033 0.25598 1.17417 0.81429 0.72715 0.67828 0.91299 0.94036 0.89430 0.21356 0.21272 0.16990 1.17416 0.81411 0.73197 0.57994 0.89471 0.93790 0.86333 0.13302 0.24156 0.28900 1.17411 0.81426 0.71999 0.73670 0.95008 0.88116 0.93303 0.23703 0.15198 0.22578 1.17443 0.81375 0.77845 0.35046 0.91454 0.84649 0.77732 0.04502 -0.08102 0.18440 1.17425 0.81389 0.74262 0.59683 0.90299 0.95132 0.79954 0.19322 0.16642 0.25224 1.17444 0.81374 0.78185 0.31054 0.90566 0.89783 0.74089 0.08279 0.11410 0.17091 1.17445 0.81383 0.77928 0.29208 0.92388 0.82593 0.79817 -0.11211 -0.06040 0.20073 1.17424 0.81396 0.73986 0.57366 0.93891 0.90524 0.82761 0.19798 0.12378 0.29606 1.17433 0.81427 0.75207 0.68169 0.69775 0.97844 0.97495 0.05646 0.21730 0.18759 0.50730 0.25357 0.50716 0.24514 0.50828 0.24245 0.51314 0.23596 0.50229 0.22543 0.51143 0.24882 0.50765 0.24528 0.51826 0.25332 0.48010 0.15148 0.51398 0.21722 0.48011 0.15851 0.51513 0.24470 0.51565 0.25469 0.51577 0.25522</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6629 2.5910 -1.2792</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3575</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.6313 -104.6787 -117.8515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.7831 -4.1572 -1.1734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4225 2.3751 -10.7976 -17.7831 -4.1572 -1.1734</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.6108 -78.9177 -24.4679 26.5932 76.6607 -8.2743 -5.9397 -12.6900 -10.4339 -16.6986</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4279.2466 -1966.3068 -287.0045 -298.1292 149.5452 -102.0608 -16.2551 159.8646 -34.5733 -1266.4793 -882.1001 -448.5829 -27.7160 42.5948 12.2822</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.207799"
                                 y3="-0.954142"
                                 z3="-0.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.218592"
                                 y3="0.82504"
                                 z3="1.130089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.933581"
                                 y3="-3.501757"
                                 z3="0.026256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.015612"
                                 y3="2.6888"
                                 z3="0.26423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.23939"
                                 y3="-2.164222"
                                 z3="0.211217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.496141"
                                 y3="0.54295"
                                 z3="-0.085005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.147804"
                                 y3="0.1872"
                                 z3="0.01989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.114168"
                                 y3="1.180624"
                                 z3="0.030696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.829754"
                                 y3="-1.101904"
                                 z3="-0.072001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3206"
                                 y3="0.197217"
                                 z3="0.095244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.034356"
                                 y3="-1.083957"
                                 z3="0.104196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.306274"
                                 y3="0.883899"
                                 z3="-1.34258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.165184"
                                 y3="-2.302735"
                                 z3="-0.071664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.982401"
                                 y3="2.664385"
                                 z3="0.182714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.280038"
                                 y3="-2.279398"
                                 z3="0.021515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.033721"
                                 y3="1.397697"
                                 z3="0.146392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.528382"
                                 y3="-1.094126"
                                 z3="0.188125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.468504"
                                 y3="1.398592"
                                 z3="0.220951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.189763"
                                 y3="0.214454"
                                 z3="0.244227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.476713"
                                 y3="2.790111"
                                 z3="0.342705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.578191"
                                 y3="1.95356"
                                 z3="-1.340594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.231606"
                                 y3="0.279615"
                                 z3="-1.372982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.724752"
                                 y3="0.663479"
                                 z3="-2.252277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.709445"
                                 y3="-3.251733"
                                 z3="-0.128798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.969098"
                                 y3="3.138381"
                                 z3="0.309331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.373476"
                                 y3="2.917469"
                                 z3="1.072126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.480127"
                                 y3="3.127822"
                                 z3="-0.690726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.538289"
                                 y3="2.368392"
                                 z3="0.121659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.144719"
                                 y3="0.475621"
                                 z3="1.057004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.281289"
                                 y3="0.182234"
                                 z3="0.302799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.27943"
                                 y3="-4.246373"
                                 z3="-0.040665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.690921"
                                 y3="3.868487"
                                 z3="0.365625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.858744"
                                 y3="2.307768"
                                 z3="1.262576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.954398"
                                 y3="2.32685"
                                 z3="-0.541676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.419578 0.000000 4.865848 6.817954 0.000000 7.223765 7.520440 6.535631 0.000000 6.570324 8.087119 2.672071 4.858468 0.000000 1.526505 1.441514 5.999540 6.865098 7.265254 0.000000 2.361991 3.327028 4.235635 4.863306 4.981291 2.377446 0.000000 2.406251 2.400772 5.586903 5.351988 6.315153 1.526390 1.385953 0.000000 1.388805 3.296161 3.661280 6.161174 5.186999 2.341487 1.461263 2.302471 0.000000 3.720342 4.697800 3.750054 3.674185 3.756218 3.836605 1.470371 2.626662 2.517878 0.000000 4.252424 5.682445 2.421154 4.264350 2.457764 4.817471 2.526810 3.879037 2.869581 1.466605 0.000000 2.445595 2.474923 6.968771 7.710352 8.285069 1.534293 3.509650 2.603702 3.419200 4.893550 5.872643 0.000000 2.449281 4.533264 2.419102 6.519762 4.415821 3.678514 2.491678 3.611763 1.372461 2.912931 2.520778 4.651485 0.000000 3.835825 3.046516 6.822663 4.998737 7.112198 2.619842 2.619066 1.497337 3.777977 3.376149 4.812177 3.301066 5.040320 0.000000 3.735594 5.577109 1.386110 5.676731 2.967661 4.715563 2.850060 4.207619 2.417946 2.478044 1.415949 5.735980 1.448410 5.439266 0.000000 4.859650 5.374234 4.901949 2.368274 4.190041 4.615603 2.498071 3.157485 3.807255 1.397251 2.482012 5.567457 4.309980 3.271515 3.755617 0.000000 5.748507 7.077580 2.892452 3.814932 1.284980 6.248960 3.896722 5.172285 4.365899 2.559393 1.496416 7.277923 3.894952 5.871422 2.547093 2.906016 0.000000 6.156439 6.772942 5.138804 1.402083 3.645271 6.033468 3.819108 4.591796 4.981298 2.464264 2.869401 6.971884 5.195106 4.627553 4.284480 1.436719 2.493653 0.000000 6.516035 7.486073 4.352940 2.480548 2.379422 6.702061 4.343450 5.395439 5.198880 2.873080 2.520171 7.691339 5.039999 5.723393 3.838672 2.461332 1.467294 1.386701 0.000000 8.563001 8.949290 7.227830 1.466709 5.108197 8.294521 6.206009 6.791723 7.422351 4.904856 5.187977 9.144107 7.611818 6.462318 6.589019 3.719079 4.348239 2.446232 2.880963 0.000000 3.424019 2.739916 7.874540 7.796274 8.970998 2.176500 4.091271 2.923915 4.301057 5.398567 6.543287 1.103683 5.601325 3.092550 6.586020 5.832124 7.882179 7.238945 8.116481 9.247951 0.000000 2.662068 2.754822 7.366558 8.746499 8.957667 2.177170 4.315793 3.535612 3.895349 5.743646 6.580552 1.105587 4.989765 4.320261 6.234693 6.543159 8.033781 7.942571 8.575493 10.173379 1.797246 0.000000 2.693875 3.422043 6.651389 7.474439 7.909739 2.182626 3.468464 2.841371 3.385439 4.700333 5.590671 1.101953 4.483848 3.601193 5.465254 5.379196 6.938762 6.709223 7.365099 8.861180 1.795503 1.786372 0.000000 2.743179 4.949817 2.659350 7.600695 5.078312 4.194499 3.487666 4.453654 2.153942 4.008308 3.504566 5.031922 1.095483 5.930599 2.219476 5.405358 4.766014 6.261239 6.012973 8.659951 6.065742 5.140431 4.888713 0.000000 4.126383 2.754347 7.707300 6.001743 8.165326 2.677600 3.479994 2.154381 4.407214 4.417963 5.822187 3.098313 5.744998 1.101942 6.323928 4.367962 6.939099 5.709834 6.818003 7.454026 2.591377 4.015180 3.641152 6.527806 0.000000 4.458135 3.532181 6.900929 4.468678 6.916884 3.388658 2.934706 2.156347 4.203876 3.350219 4.769271 4.309004 5.348099 1.107201 5.553857 2.993541 5.665584 4.218092 5.367948 5.896862 4.125595 5.274656 4.654097 6.293978 1.782321 0.000000 4.464055 4.014643 7.091641 4.616964 7.147942 3.333583 3.043464 2.171183 4.289014 3.528288 4.969266 3.667044 5.474794 1.109030 5.730925 3.164417 5.887730 4.406028 5.582986 6.055243 3.376273 4.759344 3.681001 6.408360 1.793672 1.778558 0.000000 5.015214 5.101645 5.884216 2.502022 5.277173 4.433010 2.758780 2.907679 4.205721 2.182221 3.487850 5.274231 4.975803 2.538743 4.656037 1.090098 3.994235 2.162429 3.418302 3.967100 5.337475 6.315745 5.168735 6.058122 3.595813 2.204477 2.304498 0.000000 2.698085 0.992546 7.336737 8.492212 8.830482 2.006621 4.139338 3.276367 3.840863 5.556277 6.443686 2.574429 4.982956 3.944025 6.171739 6.312889 7.880072 7.714404 8.378091 9.921645 2.872931 2.439426 3.605959 5.205805 3.518897 4.492786 4.849532 6.062511 0.000000 7.589005 8.564203 4.985520 2.808255 2.569007 7.795443 5.436461 6.478633 6.255744 3.966151 3.490739 8.771878 5.998279 6.738642 4.706247 3.471096 2.171388 2.184585 1.093571 2.615494 9.183067 9.659860 8.417642 6.918620 7.829876 6.328486 6.546564 4.338449 9.460683 0.000000 4.797297 6.879105 0.993402 7.461654 3.627694 6.098731 4.658029 5.931838 3.786466 4.445858 3.254501 7.003096 2.421900 7.274913 1.967958 5.697322 3.879020 6.060208 5.333871 8.202211 7.982823 7.254733 6.710540 2.225466 8.075273 7.435795 7.609033 6.621818 7.274854 5.978746 0.000000 9.269573 9.445972 8.279690 2.051488 6.206800 8.848178 6.911015 7.324344 8.210695 5.714109 6.161616 9.631991 8.518754 6.783549 7.574351 4.419047 5.416236 3.325725 3.952237 1.099684 9.617410 10.693891 9.378115 9.586797 7.694941 6.179036 6.304467 4.422008 10.427337 3.709476 9.245393 0.000000 8.816804 9.198590 7.119408 2.130496 4.870972 8.644922 6.489969 7.170041 7.625154 5.139245 5.241335 9.633888 7.702249 6.935023 6.599006 4.087162 4.261211 2.761309 2.864350 1.106691 9.795800 10.624253 9.419888 8.716943 7.929294 6.264868 6.683500 4.468970 10.171937 2.402608 8.100946 1.807907 0.000000 8.805181 9.444256 7.103673 2.130583 4.865987 8.648842 6.490788 7.183736 7.615883 5.139367 5.236171 9.406572 7.687864 6.982682 6.586680 4.087599 4.256905 2.760966 2.862482 1.106763 9.573289 10.422904 9.001144 8.700452 8.010280 6.557071 6.485899 4.465843 10.391102 2.401165 8.081684 1.808110 1.806887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5123896 0.2391631 0.1691018</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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9711 LenP2D= 31600.</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= 228 RedAO= T EigKep= 1.55D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 221 221 221 222 222 MxSgAt= 34 MxSgA2= 34.</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">-954.448352360646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.496949224757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048596864111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.199811173861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.297138050895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.350800606941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.849010566921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.350698918246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101688694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.816535343028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.534163575218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.426133983010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609598639982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.717174529916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.708959453094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.101511880984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.384337351069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686593795020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.585081914036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.802002163094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115408368074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.830421809598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028419646505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.854793725167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024371915569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.857428664345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002634939178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858076257578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647593233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858209124316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132866738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858231348838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022224522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858233479291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002130453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234632678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001153388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234746617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234752145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234753135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234753183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.858234753194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-954.858234753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.515963505768e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.323262265872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.871675887933e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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">2.22794052e+00 1.01939516e+00 -5.03295398e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005955691 -0.008159490 -0.008551438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014009688 0.015242395 0.027837641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004386070 -0.034637518 -0.000408340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429740 0.013447305 0.000450681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055428097 -0.068588897 0.000982063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013441562 -0.007259245 -0.002459143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012258091 -0.027498726 0.000020975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024854670 -0.003063696 -0.006327823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520391 0.023846134 -0.000481632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022101798 -0.018456336 -0.001269804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011118167 0.021816866 0.001313683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007283333 0.005767826 -0.015689692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016765895 -0.006929105 0.001301960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009654344 0.019093368 0.006049601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021099761 0.002310684 -0.001099048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024017241 0.010139251 0.001719193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039423117 0.058827293 -0.000521588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028121107 0.019288538 -0.001231946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007079812 -0.019298967 0.000065698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005748341 0.009952326 -0.000026145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257316 0.003442496 0.001676484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001483249 -0.002624430 0.003458128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881472 -0.000178927 -0.000920677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004556171 -0.005892946 -0.000507507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234404 -0.000332998 -0.000194689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011346860 0.000339398 -0.001087116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002692368 0.001684089 -0.003274095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006190808 -0.002797301 -0.000331940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545438 -0.000545912 -0.002020115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105800 0.001028933 0.000387848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312490 0.004193601 0.000092225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008039140 0.001432806 0.000511945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005974196 -0.002915409 0.004962705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006595366 -0.002673408 -0.004428091</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068588897</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015335529</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">-954.883329319954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883350232876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020912922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883336841716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013391160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883333731574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003110141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337692336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003960761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337507595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337795252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337894228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337896884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337897002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337897053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337897034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-954.883337897</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">9.504817111004e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.280193904968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.850684196734e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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 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 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="228">-18.816736 -18.807885 -18.798320 -18.795751 -18.699260 -10.041793 -9.993693 -9.989521 -9.966403 -9.952899 -9.948854 -9.946266 -9.940509 -9.935200 -9.923983 -9.921673 -9.916379 -9.911254 -9.908796 -9.888968 -1.016082 -0.991913 -0.970315 -0.960491 -0.891665 -0.800650 -0.762424 -0.748815 -0.709186 -0.687857 -0.674973 -0.657475 -0.646460 -0.613332 -0.580291 -0.568836 -0.541852 -0.524067 -0.508852 -0.482766 -0.475913 -0.466937 -0.456828 -0.436578 -0.428224 -0.412186 -0.411940 -0.409627 -0.399522 -0.389601 -0.384174 -0.377874 -0.375178 -0.370593 -0.356524 -0.351845 -0.346459 -0.337455 -0.330305 -0.324261 -0.313934 -0.310566 -0.306475 -0.295292 -0.291033 -0.284581 -0.270204 -0.236724 -0.234758 -0.200976 -0.168352 -0.157649 -0.119827 -0.042180 -0.033801 0.013128 0.023254 0.024925 0.036524 0.045430 0.058347 0.072629 0.086182 0.095909 0.098771 0.102513 0.111291 0.123588 0.128487 0.133672 0.138209 0.145704 0.150830 0.158162 0.166673 0.170411 0.173407 0.184954 0.186801 0.190866 0.200868 0.203232 0.216601 0.225798 0.230132 0.232886 0.236372 0.243677 0.251115 0.260218 0.262220 0.273159 0.286087 0.292843 0.296767 0.300220 0.309961 0.318728 0.325254 0.333058 0.338194 0.343999 0.354543 0.356113 0.362217 0.370541 0.374108 0.383692 0.390950 0.395707 0.403110 0.406809 0.413021 0.420178 0.423724 0.436281 0.441048 0.447911 0.457806 0.473075 0.488277 0.491737 0.499025 0.518259 0.525746 0.544582 0.552355 0.556916 0.570006 0.594230 0.598959 0.615488 0.638933 0.645429 0.656251 0.674638 0.695442 0.711985 0.724421 0.748198 0.748915 0.775308 0.781145 0.801512 0.812231 0.820587 0.830816 0.840611 0.848123 0.855963 0.863630 0.869830 0.885890 0.893711 0.909892 0.935610 0.974634 0.992515 1.013601 1.033457 1.048716 1.051618 1.056423 1.065069 1.084871 1.090831 1.095759 1.108374 1.110436 1.118825 1.130218 1.144106 1.155297 1.165366 1.187143 1.216150 1.244547 1.247113 1.261306 1.281167 1.341217 1.398110 1.485784 1.659117 1.722472 1.738815 1.792980 1.823225 22.259874 22.472566 22.500084 22.514285 22.545927 22.563249 22.594720 22.597065 22.614947 22.664343 22.700262 22.723267 22.755368 22.774717 22.800986 41.486058 41.505939 41.551171 41.561347 41.612369</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.115449 29.115957 29.117050 29.116441 29.117499 15.960929 15.956164 15.953149 15.955740 15.956008 15.958225 15.953442 15.951654 15.953817 15.952538 15.955274 15.955285 15.952925 15.952244 15.952547 2.365241 2.577153 2.542188 2.647143 2.570235 1.639738 1.658501 1.681110 1.668766 1.711274 1.607962 1.615587 1.591499 1.699797 1.790977 1.645046 1.618781 1.774390 1.717179 1.587626 1.643509 1.364001 1.653533 1.394456 1.535303 1.305894 1.238172 1.454069 1.264124 1.081179 1.161093 1.373127 1.273096 1.442429 1.743574 1.450204 1.660223 1.327318 1.784503 2.029982 1.952369 2.323783 2.029648 1.655148 1.613301 2.144642 2.322474 1.917154 1.591783 1.754352 1.697585 2.446299 1.711287 1.835069 1.655168 1.766742 1.479315 1.505008 2.413353 1.939992 1.884997 1.260251 1.763516 1.212014 1.291102 1.625527 1.616396 1.385438 1.456810 1.705604 1.552215 1.688795 1.325883 1.652543 1.710705 1.147010 1.505179 1.892587 2.193077 1.680425 1.718850 1.799551 1.473988 1.441936 1.081072 1.186827 1.519797 1.571278 1.721968 1.628965 1.864522 1.835952 1.634631 1.690984 2.031249 1.514452 1.643466 1.606984 1.648778 1.752936 1.742589 1.805424 1.752208 1.694014 2.003607 2.207308 2.100808 2.614769 1.890098 1.689353 2.345847 1.830977 2.214280 1.866313 1.799602 2.038064 1.569643 1.972864 2.094360 2.315214 2.037708 2.022411 2.336525 2.511729 2.082762 1.930547 1.962365 1.913913 2.415950 2.787606 1.780538 2.744122 2.510642 2.466200 3.282831 2.424308 2.425226 2.497316 2.489877 2.542164 2.710708 2.500633 2.666949 2.341912 2.560851 2.586949 2.531372 2.600258 3.052006 2.746338 2.724871 2.815905 2.486998 2.821040 2.689731 2.778494 2.807772 2.895877 2.767380 2.728483 2.683121 2.520119 2.544329 2.692166 2.744601 2.876782 2.856370 2.893919 2.713890 2.914983 2.715735 2.950054 2.815074 2.806536 3.053556 3.106313 2.986257 3.071520 3.212892 2.857335 2.921166 2.919969 2.924645 5.115202 5.076373 5.203631 5.375509 5.405506 57.412029 57.406690 57.416978 57.390650 57.401359 57.408713 57.399544 57.396447 57.397959 57.400494 57.403715 57.396561 57.399265 57.396675 57.379562 105.847931 105.846120 105.842133 105.842053 105.842451</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.504817111004D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5957.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T20:42:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.259438 -0.395868 -0.341067 -0.262513 -0.197405 0.045480 -0.118747 0.350053 0.279871 0.625660 -0.024541 -0.737708 -0.659709 -0.824125 0.196146 -0.593319 0.007249 0.364158 -0.591300 -0.534843 0.239129 0.247698 0.249268 0.250903 0.272275 0.239750 0.247062 0.228427 0.368422 0.268801 0.361386 0.240169 0.229663 0.229012</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13243 0.85920 0.95396 0.91262 1.05384 1.06527 1.28600 0.24824 0.27828 0.46094 1.13237 0.85940 0.94965 0.90624 1.03575 1.28333 1.12148 0.24150 0.48752 0.37272 1.13237 0.85930 0.96030 0.89400 1.18701 0.97711 1.27364 0.37284 0.18998 0.49847 1.13234 0.85935 0.94621 0.90188 1.02734 1.09735 1.30144 0.20601 0.31741 0.47977 1.13254 0.85915 0.97441 0.86831 1.23472 1.13593 0.99004 0.37347 0.29568 0.37465 1.17466 0.81367 0.76347 0.52390 0.90236 0.70408 0.81713 0.07996 0.14417 0.07706 1.17430 0.81374 0.75017 0.49296 0.92736 0.89944 0.80178 -0.06157 0.00000 0.23861 1.17437 0.81380 0.75217 0.40291 0.87929 0.91733 0.76823 -0.12276 -0.10584 0.19968 1.17445 0.81373 0.77785 0.31096 0.77147 0.97763 0.78545 -0.00419 -0.03463 0.17352 1.17433 0.81374 0.74824 0.47683 0.89212 0.92679 0.78741 -0.21755 -0.31693 0.21244 1.17425 0.81383 0.73663 0.50983 0.90423 0.87875 0.84788 -0.03586 -0.17273 0.25496 1.17422 0.81431 0.72820 0.67959 0.90716 0.93452 0.88346 0.21509 0.19402 0.16349 1.17420 0.81412 0.73229 0.58984 0.89213 0.92959 0.85565 0.12946 0.24468 0.29087 1.17416 0.81428 0.72213 0.73881 0.94976 0.86841 0.92719 0.26417 0.15329 0.21313 1.17450 0.81377 0.77668 0.39089 0.90856 0.82764 0.76880 0.07331 -0.08209 0.18661 1.17428 0.81390 0.74381 0.61829 0.90665 0.94554 0.78640 0.13588 0.18842 0.26076 1.17453 0.81378 0.77741 0.36291 0.88836 0.88259 0.73139 0.07680 0.12083 0.18733 1.17448 0.81386 0.77632 0.32131 0.92234 0.80975 0.79614 -0.13507 -0.04903 0.20520 1.17431 0.81397 0.74222 0.58903 0.93632 0.89430 0.80758 0.18867 0.10232 0.29224 1.17435 0.81431 0.74898 0.68884 0.68995 0.97648 0.96820 0.05695 0.22415 0.19157 0.50669 0.25988 0.50696 0.25687 0.50680 0.23980 0.50843 0.24851 0.50905 0.23919 0.50328 0.23871 0.50364 0.25245 0.51592 0.21608 0.48331 0.15314 0.50997 0.22459 0.48414 0.15540 0.51329 0.24535 0.51086 0.25984 0.51089 0.26055</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.250791 -0.389943 -0.345014 -0.269089 -0.238894 -0.000468 -0.036791 0.320828 0.253765 0.502571 0.088234 -0.694057 -0.652827 -0.825316 0.161325 -0.573922 -0.015929 0.364691 -0.540972 -0.533788 0.233426 0.236171 0.253401 0.243063 0.251752 0.258010 0.243905 0.267995 0.363555 0.265436 0.360456 0.241360 0.229297 0.228559</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.43514789e+00 1.31636024e+00 -6.45942917e-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">6.1895 3.3459 -1.6418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9822 -106.2741 -119.2709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.8711 -4.9358 -0.1771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8602 1.5683 -11.4285 -17.8711 -4.9358 -0.1771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.6639 -73.3848 -26.5550 31.3289 100.7525 -13.8019 -9.3653 -11.0721 -11.8787 -14.2292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4234.3405 -2051.7802 -289.8324 -276.1733 127.4506 -122.2427 -17.4005 132.8681 -38.8423 -1301.0958 -930.0999 -464.0839 -14.7137 40.0788 12.3568</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">-954.8833379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.071E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.327E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3308338,1.1659914,-8.4968252,-13.2867073,-3.669671,-0.131666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4351479 1.3163602 -0.6459429</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="3.20779936"
                        y3="-0.95414243"
                        z3="-0.1611005">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019994 0.000029681 0.000002680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016497 0.000022253 0.000034025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000039 -0.000005514 0.000001109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002121 0.000002763 -0.000000811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022237 0.000032314 0.000004629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036833 -0.000046651 -0.000051448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014541 -0.000015070 -0.000012424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021130 0.000004601 0.000020154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020201 0.000001604 0.000010858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009265 0.000000630 -0.000009641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016006 0.000007524 0.000006678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006566 0.000002907 -0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011017 0.000001274 0.000001007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003689 0.000010629 -0.000013595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004702 0.000004674 0.000003815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001152 -0.000000841 0.000007500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037566 -0.000043261 -0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005930 -0.000005679 0.000001431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002930 0.000000792 0.000003371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008582 0.000006217 0.000000635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002507 -0.000001162 -0.000001330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002116 -0.000000147 -0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000642 -0.000000872 -0.000003106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001700 -0.000000880 0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002458 -0.000002120 -0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007032 -0.000001730 0.000002303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000353 -0.000000769 0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000605 0.000004575 -0.000007331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001548 -0.000005086 -0.000004678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001036 -0.000001061 0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001429 -0.000000411 0.000007265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001623 -0.000000605 -0.000000759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000628 0.000000282 0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000658 -0.000000861 0.000001113</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.21859172"
                        y3="0.82503961"
                        z3="1.13008854"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93358123"
                        y3="-3.50175659"
                        z3="0.02625606"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01561234"
                        y3="2.68879969"
                        z3="0.26422996"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.23938978"
                        y3="-2.16422222"
                        z3="0.21121679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.49614149"
                        y3="0.54295004"
                        z3="-0.08500516"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14780427"
                        y3="0.18719997"
                        z3="0.01989005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.11416779"
                        y3="1.18062404"
                        z3="0.0306961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82975433"
                        y3="-1.10190374"
                        z3="-0.07200102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32060027"
                        y3="0.19721661"
                        z3="0.09524371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.03435561"
                        y3="-1.08395657"
                        z3="0.10419648"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.30627394"
                        y3="0.8838987"
                        z3="-1.34258008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1651837"
                        y3="-2.30273458"
                        z3="-0.07166354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.98240071"
                        y3="2.66438519"
                        z3="0.18271361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.28003813"
                        y3="-2.27939842"
                        z3="0.02151481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03372137"
                        y3="1.39769691"
                        z3="0.14639158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5283819"
                        y3="-1.09412551"
                        z3="0.18812497"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.46850436"
                        y3="1.39859196"
                        z3="0.22095137"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.18976325"
                        y3="0.21445359"
                        z3="0.24422747"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.47671269"
                        y3="2.79011115"
                        z3="0.34270491"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.57819084"
                        y3="1.95355954"
                        z3="-1.34059423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.2316064"
                        y3="0.27961469"
                        z3="-1.37298151"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.72475182"
                        y3="0.66347934"
                        z3="-2.25227718"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70944493"
                        y3="-3.25173338"
                        z3="-0.12879778"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.96909821"
                        y3="3.13838128"
                        z3="0.3093314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.37347591"
                        y3="2.91746933"
                        z3="1.07212563"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.48012733"
                        y3="3.12782219"
                        z3="-0.69072553"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.53828941"
                        y3="2.36839199"
                        z3="0.12165891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.14471921"
                        y3="0.47562086"
                        z3="1.05700411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.28128866"
                        y3="0.18223389"
                        z3="0.30279926"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.27942981"
                        y3="-4.24637327"
                        z3="-0.04066547"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.69092097"
                        y3="3.86848734"
                        z3="0.3656254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.85874408"
                        y3="2.30776849"
                        z3="1.26257615"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.9543981"
                        y3="2.32685033"
                        z3="-0.54167629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O5)]</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="3.2078"
                        y3="-0.95414"
                        z3="-0.1611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.21859"
                        y3="0.82504"
                        z3="1.13009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93358"
                        y3="-3.50176"
                        z3="0.02626"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01561"
                        y3="2.6888"
                        z3="0.26423"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.23939"
                        y3="-2.16422"
                        z3="0.21122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.49614"
                        y3="0.54295"
                        z3="-0.08501"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1478"
                        y3="0.1872"
                        z3="0.01989"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.11417"
                        y3="1.18062"
                        z3="0.0307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82975"
                        y3="-1.1019"
                        z3="-0.0720"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3206"
                        y3="0.19722"
                        z3="0.09524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.03436"
                        y3="-1.08396"
                        z3="0.1042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.30627"
                        y3="0.8839"
                        z3="-1.34258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.16518"
                        y3="-2.30274"
                        z3="-0.07166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9824"
                        y3="2.66439"
                        z3="0.18271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.28004"
                        y3="-2.2794"
                        z3="0.02152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03372"
                        y3="1.3977"
                        z3="0.14639"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52838"
                        y3="-1.09413"
                        z3="0.18813"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4685"
                        y3="1.39859"
                        z3="0.22095"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.18976"
                        y3="0.21445"
                        z3="0.24423"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.47671"
                        y3="2.79011"
                        z3="0.34271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.57819"
                        y3="1.95356"
                        z3="-1.34059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.23161"
                        y3="0.27962"
                        z3="-1.37298"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.72475"
                        y3="0.66348"
                        z3="-2.25228"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.70945"
                        y3="-3.25173"
                        z3="-0.1288"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.9691"
                        y3="3.13838"
                        z3="0.30933"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.37348"
                        y3="2.91747"
                        z3="1.07213"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.48013"
                        y3="3.12782"
                        z3="-0.69073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.53829"
                        y3="2.36839"
                        z3="0.12166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.14472"
                        y3="0.47562"
                        z3="1.0570"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.28129"
                        y3="0.18223"
                        z3="0.3028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.27943"
                        y3="-4.24637"
                        z3="-0.04067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.69092"
                        y3="3.86849"
                        z3="0.36563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.85874"
                        y3="2.30777"
                        z3="1.26258"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.9544"
                        y3="2.32685"
                        z3="-0.54168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C15H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</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/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/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-28261.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=000291733-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">000291733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000138 0.000038 0.053964 0.011890</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">-2.618125e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1524.1446429902</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="3.207799"
                                 y3="-0.954142"
                                 z3="-0.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.218592"
                                 y3="0.82504"
                                 z3="1.130089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.933581"
                                 y3="-3.501757"
                                 z3="0.026256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.015612"
                                 y3="2.6888"
                                 z3="0.26423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.23939"
                                 y3="-2.164222"
                                 z3="0.211217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.496141"
                                 y3="0.54295"
                                 z3="-0.085005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.147804"
                                 y3="0.1872"
                                 z3="0.01989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.114168"
                                 y3="1.180624"
                                 z3="0.030696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.829754"
                                 y3="-1.101904"
                                 z3="-0.072001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3206"
                                 y3="0.197217"
                                 z3="0.095244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.034356"
                                 y3="-1.083957"
                                 z3="0.104196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.306274"
                                 y3="0.883899"
                                 z3="-1.34258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.165184"
                                 y3="-2.302735"
                                 z3="-0.071664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.982401"
                                 y3="2.664385"
                                 z3="0.182714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.280038"
                                 y3="-2.279398"
                                 z3="0.021515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.033721"
                                 y3="1.397697"
                                 z3="0.146392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.528382"
                                 y3="-1.094126"
                                 z3="0.188125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.468504"
                                 y3="1.398592"
                                 z3="0.220951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.189763"
                                 y3="0.214454"
                                 z3="0.244227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.476713"
                                 y3="2.790111"
                                 z3="0.342705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.578191"
                                 y3="1.95356"
                                 z3="-1.340594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.231606"
                                 y3="0.279615"
                                 z3="-1.372982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.724752"
                                 y3="0.663479"
                                 z3="-2.252277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.709445"
                                 y3="-3.251733"
                                 z3="-0.128798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.969098"
                                 y3="3.138381"
                                 z3="0.309331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.373476"
                                 y3="2.917469"
                                 z3="1.072126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.480127"
                                 y3="3.127822"
                                 z3="-0.690726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.538289"
                                 y3="2.368392"
                                 z3="0.121659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.144719"
                                 y3="0.475621"
                                 z3="1.057004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.281289"
                                 y3="0.182234"
                                 z3="0.302799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.27943"
                                 y3="-4.246373"
                                 z3="-0.040665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.690921"
                                 y3="3.868487"
                                 z3="0.365625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.858744"
                                 y3="2.307768"
                                 z3="1.262576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.954398"
                                 y3="2.32685"
                                 z3="-0.541676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.419578 0.000000 4.865848 6.817955 0.000000 7.223765 7.520440 6.535632 0.000000 6.570324 8.087120 2.672071 4.858468 0.000000 1.526505 1.441514 5.999539 6.865098 7.265253 0.000000 2.361990 3.327029 4.235635 4.863305 4.981291 2.377446 0.000000 2.406250 2.400772 5.586903 5.351988 6.315154 1.526389 1.385954 0.000000 1.388805 3.296161 3.661280 6.161174 5.186998 2.341487 1.461263 2.302471 0.000000 3.720341 4.697801 3.750055 3.674185 3.756219 3.836604 1.470370 2.626662 2.517878 0.000000 4.252424 5.682446 2.421154 4.264350 2.457763 4.817471 2.526810 3.879038 2.869581 1.466606 0.000000 2.445595 2.474923 6.968771 7.710352 8.285069 1.534294 3.509651 2.603701 3.419201 4.893550 5.872644 0.000000 2.449281 4.533265 2.419102 6.519762 4.415822 3.678514 2.491678 3.611764 1.372461 2.912932 2.520778 4.651485 0.000000 3.835824 3.046516 6.822664 4.998737 7.112198 2.619841 2.619067 1.497337 3.777977 3.376149 4.812178 3.301066 5.040321 0.000000 3.735593 5.577109 1.386111 5.676730 2.967662 4.715562 2.850060 4.207619 2.417945 2.478044 1.415949 5.735980 1.448411 5.439265 0.000000 4.859649 5.374234 4.901950 2.368275 4.190041 4.615603 2.498071 3.157485 3.807255 1.397251 2.482013 5.567457 4.309980 3.271515 3.755617 0.000000 5.748506 7.077581 2.892452 3.814933 1.284979 6.248960 3.896722 5.172286 4.365899 2.559393 1.496416 7.277923 3.894953 5.871422 2.547092 2.906017 0.000000 6.156439 6.772942 5.138805 1.402083 3.645271 6.033467 3.819107 4.591796 4.981297 2.464264 2.869401 6.971883 5.195107 4.627553 4.284480 1.436719 2.493653 0.000000 6.516035 7.486073 4.352941 2.480548 2.379423 6.702061 4.343450 5.395439 5.198880 2.873080 2.520170 7.691338 5.039999 5.723393 3.838671 2.461332 1.467295 1.386701 0.000000 8.563000 8.949291 7.227830 1.466710 5.108197 8.294520 6.206009 6.791724 7.422351 4.904856 5.187978 9.144107 7.611819 6.462318 6.589019 3.719079 4.348239 2.446232 2.880963 0.000000 3.424020 2.739917 7.874541 7.796274 8.970999 2.176501 4.091271 2.923914 4.301057 5.398567 6.543288 1.103684 5.601325 3.092550 6.586020 5.832124 7.882179 7.238945 8.116481 9.247951 0.000000 2.662069 2.754823 7.366558 8.746499 8.957667 2.177170 4.315793 3.535612 3.895349 5.743646 6.580552 1.105587 4.989764 4.320261 6.234692 6.543159 8.033781 7.942570 8.575492 10.173378 1.797246 0.000000 2.693874 3.422043 6.651389 7.474439 7.909739 2.182626 3.468464 2.841370 3.385439 4.700333 5.590671 1.101953 4.483847 3.601193 5.465254 5.379196 6.938762 6.709223 7.365098 8.861181 1.795504 1.786371 0.000000 2.743179 4.949817 2.659350 7.600695 5.078313 4.194499 3.487665 4.453653 2.153942 4.008308 3.504566 5.031922 1.095482 5.930598 2.219476 5.405357 4.766014 6.261238 6.012973 8.659951 6.065742 5.140431 4.888713 0.000000 4.126382 2.754347 7.707300 6.001742 8.165326 2.677599 3.479994 2.154380 4.407214 4.417962 5.822187 3.098312 5.744998 1.101941 6.323927 4.367962 6.939099 5.709833 6.818002 7.454026 2.591377 4.015179 3.641152 6.527805 0.000000 4.458134 3.532181 6.900929 4.468678 6.916884 3.388657 2.934706 2.156347 4.203876 3.350218 4.769272 4.309004 5.348100 1.107201 5.553856 2.993541 5.665585 4.218092 5.367947 5.896862 4.125595 5.274656 4.654098 6.293977 1.782321 0.000000 4.464055 4.014644 7.091641 4.616963 7.147942 3.333583 3.043464 2.171183 4.289014 3.528287 4.969266 3.667044 5.474795 1.109031 5.730925 3.164416 5.887730 4.406027 5.582985 6.055243 3.376273 4.759344 3.681001 6.408360 1.793672 1.778558 0.000000 5.015213 5.101645 5.884217 2.502023 5.277173 4.433010 2.758780 2.907679 4.205721 2.182221 3.487850 5.274230 4.975804 2.538743 4.656036 1.090098 3.994236 2.162429 3.418302 3.967101 5.337475 6.315745 5.168735 6.058122 3.595812 2.204477 2.304497 0.000000 2.698084 0.992545 7.336737 8.492211 8.830482 2.006621 4.139338 3.276366 3.840863 5.556276 6.443686 2.574429 4.982956 3.944024 6.171738 6.312888 7.880072 7.714404 8.378091 9.921645 2.872931 2.439426 3.605959 5.205805 3.518896 4.492786 4.849532 6.062510 0.000000 7.589005 8.564204 4.985520 2.808255 2.569007 7.795443 5.436461 6.478634 6.255744 3.966152 3.490739 8.771878 5.998280 6.738643 4.706247 3.471097 2.171388 2.184586 1.093571 2.615493 9.183067 9.659860 8.417642 6.918620 7.829876 6.328487 6.546564 4.338450 9.460683 0.000000 4.797297 6.879106 0.993401 7.461654 3.627694 6.098731 4.658029 5.931838 3.786466 4.445859 3.254500 7.003096 2.421900 7.274913 1.967958 5.697321 3.879019 6.060208 5.333871 8.202211 7.982823 7.254733 6.710540 2.225466 8.075272 7.435794 7.609032 6.621818 7.274854 5.978746 0.000000 9.269572 9.445973 8.279690 2.051488 6.206800 8.848178 6.911014 7.324344 8.210695 5.714108 6.161616 9.631991 8.518754 6.783550 7.574351 4.419047 5.416236 3.325725 3.952236 1.099684 9.617410 10.693891 9.378115 9.586797 7.694941 6.179036 6.304466 4.422008 10.427337 3.709475 9.245392 0.000000 8.816804 9.198590 7.119408 2.130497 4.870971 8.644921 6.489969 7.170041 7.625153 5.139245 5.241334 9.633888 7.702249 6.935023 6.599005 4.087162 4.261210 2.761310 2.864349 1.106691 9.795800 10.624252 9.419888 8.716942 7.929294 6.264868 6.683499 4.468971 10.171937 2.402607 8.100946 1.807907 0.000000 8.805181 9.444256 7.103673 2.130583 4.865987 8.648841 6.490788 7.183736 7.615883 5.139366 5.236171 9.406572 7.687864 6.982682 6.586679 4.087600 4.256905 2.760966 2.862481 1.106763 9.573289 10.422904 9.001145 8.700452 8.010280 6.557071 6.485899 4.465843 10.391102 2.401165 8.081683 1.808109 1.806887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O5</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="3.163617"
                                 y3="0.927771"
                                 z3="0.037077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.037487"
                                 y3="-0.924184"
                                 z3="-1.25171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.884277"
                                 y3="3.627554"
                                 z3="-0.00977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.204742"
                                 y3="-2.482026"
                                 z3="0.044537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.244792"
                                 y3="2.375631"
                                 z3="-0.034692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.391644"
                                 y3="-0.580886"
                                 z3="-0.009536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.055904"
                                 y3="-0.137582"
                                 z3="-0.002495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.982722"
                                 y3="-1.167569"
                                 z3="-0.034169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.789232"
                                 y3="1.12622"
                                 z3="0.015521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.413785"
                                 y3="-0.092859"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.078879"
                                 y3="1.214234"
                                 z3="-0.01068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.254249"
                                 y3="-0.918043"
                                 z3="1.213695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.170692"
                                 y3="2.351395"
                                 z3="0.01421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.787983"
                                 y3="-2.648755"
                                 z3="-0.135087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.277307"
                                 y3="2.381424"
                                 z3="-0.002851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.172758"
                                 y3="-1.265804"
                                 z3="0.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.573841"
                                 y3="1.279875"
                                 z3="-0.016959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.608515"
                                 y3="-1.213248"
                                 z3="0.021018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.285465"
                                 y3="-0.003188"
                                 z3="0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.670704"
                                 y3="-2.528862"
                                 z3="0.045291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.485717"
                                 y3="-1.997069"
                                 z3="1.229248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.201715"
                                 y3="-0.349402"
                                 z3="1.17795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.730508"
                                 y3="-0.650237"
                                 z3="2.145509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.752128"
                                 y3="3.279842"
                                 z3="0.01478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.748247"
                                 y3="-3.163888"
                                 z3="-0.298813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.123648"
                                 y3="-2.90257"
                                 z3="-0.983692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.315971"
                                 y3="-3.0681"
                                 z3="0.776672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.713146"
                                 y3="-2.253886"
                                 z3="0.048352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.97854"
                                 y3="-0.608971"
                                 z3="-1.237338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.376608"
                                 y3="0.069608"
                                 z3="-0.002325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.200261"
                                 y3="4.347869"
                                 z3="0.000903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.925774"
                                 y3="-3.598365"
                                 z3="0.06552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.082899"
                                 y3="-2.057703"
                                 z3="-0.867326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.083143"
                                 y3="-2.023206"
                                 z3="0.939232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O5/c1-7-13-9-4-8(19-3)5-10(16)14(9)11(17)6-12(13)20-15(7,2)18/h4-6,17-18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,20,16,19,13,8,18,10,17,15,9,7,11,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OOOOO1CC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s2;;s6s7;s1s7;s7;s10;s6;s9;s8;s3s11s13;s10;s5s11;s4s16;s17s18;s4;s12;s12;s12;s13;s14;s14;s14;s16;s2;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5123895 0.2391631 0.1691018</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= 11026 NPrTT= 57078 LenC2= 9711 LenP2D= 31600.</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= 228 RedAO= T EigKep= 1.55D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34.</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">-954.475307472508</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.502137941053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026830468545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185505174531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.316632766522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.264935395815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.920569778716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.264840432357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094963459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.337277213865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.927563218492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.103585601178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.766308387313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.124700357675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.978885243503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.937082864373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.812382506698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.614397425240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.677314560867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.809887820472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195490395232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.829299837144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019412016672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.874367877581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045068040436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.882090416967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007722539387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.882851602681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000761185714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883251188722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399586042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883322561698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071372976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883332929548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010367850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883336863804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003934256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337111541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337125276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337129432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337130071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337130114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.883337130174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-954.883337130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.504817169246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.280193949787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.850684252742e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   939524096 MDV=   598571744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571744 LenY=   598519319</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523524 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=346789200.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.23D+03 5.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.41D+03 5.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.51D+00 1.64D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.53D-03 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.93D-07 4.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.44D-11 5.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.51D-15 4.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 105 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 216.77 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">325.329 -12.586 231.621 0.802 0.010 93.366</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">913.956 -117.391 547.144 -4.721 2.737 149.416</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">PT2856S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T20:54:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.81674 -18.80788 -18.79831 -18.79575 -18.69927 -10.04180 -9.99369 -9.98952 -9.96640 -9.95290 -9.94886 -9.94627 -9.94052 -9.93520 -9.92398 -9.92167 -9.91638 -9.91125 -9.90879 -9.88896 -1.01608 -0.99191 -0.97032 -0.96049 -0.89167 -0.80065 -0.76242 -0.74882 -0.70918 -0.68786 -0.67497 -0.65747 -0.64646 -0.61333 -0.58029 -0.56884 -0.54185 -0.52407 -0.50885 -0.48277 -0.47591 -0.46694 -0.45683 -0.43658 -0.42822 -0.41219 -0.41194 -0.40962 -0.39952 -0.38960 -0.38417 -0.37787 -0.37518 -0.37059 -0.35653 -0.35184 -0.34646 -0.33745 -0.33030 -0.32426 -0.31394 -0.31057 -0.30648 -0.29529 -0.29103 -0.28458 -0.27020 -0.23672 -0.23476 -0.20098 -0.16835 -0.15765</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.11983 -0.04218 -0.03380 0.01313 0.02326 0.02493 0.03652 0.04543 0.05835 0.07263 0.08618 0.09590 0.09877 0.10252 0.11130 0.12358 0.12849 0.13368 0.13821 0.14571 0.15083 0.15817 0.16668 0.17041 0.17341 0.18496 0.18680 0.19087 0.20087 0.20323 0.21661 0.22580 0.23015 0.23288 0.23639 0.24369 0.25113 0.26023 0.26224 0.27316 0.28610 0.29284 0.29678 0.30024 0.30998 0.31873 0.32525 0.33305 0.33820 0.34399 0.35455 0.35610 0.36223 0.37054 0.37410 0.38369 0.39096 0.39571 0.40311 0.40680 0.41302 0.42020 0.42370 0.43630 0.44106 0.44790 0.45780 0.47307 0.48827 0.49173 0.49903 0.51825 0.52574 0.54459 0.55235 0.55691 0.57001 0.59423 0.59896 0.61547 0.63893 0.64542 0.65625 0.67464 0.69545 0.71196 0.72442 0.74821 0.74890 0.77532 0.78114 0.80151 0.81224 0.82057 0.83083 0.84059 0.84814 0.85596 0.86363 0.86982 0.88588 0.89371 0.90989 0.93562 0.97464 0.99250 1.01362 1.03347 1.04872 1.05162 1.05642 1.06507 1.08487 1.09085 1.09576 1.10838 1.11043 1.11882 1.13022 1.14407 1.15532 1.16537 1.18715 1.21614 1.24455 1.24709 1.26131 1.28115 1.34123 1.39811 1.48579 1.65911 1.72246 1.73883 1.79298 1.82322 22.25987 22.47257 22.50009 22.51428 22.54592 22.56325 22.59472 22.59707 22.61495 22.66434 22.70026 22.72327 22.75537 22.77471 22.80099 41.48607 41.50593 41.55117 41.56134 41.61236</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.250723 -0.389886 -0.345038 -0.269102 -0.238881 -0.000684 -0.036597 0.320853 0.253492 0.502555 0.088276 -0.694012 -0.652918 -0.825195 0.161442 -0.573741 -0.016047 0.364783 -0.541018 -0.533811 0.233416 0.236169 0.253400 0.243060 0.251721 0.257976 0.243869 0.267963 0.363548 0.265440 0.360456 0.241364 0.229308 0.228561</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.250723 -0.026338 0.015418 -0.269102 -0.238881 -0.000684 -0.036597 0.320853 0.253492 0.502555 0.088276 0.028974 -0.409858 -0.071629 0.161442 -0.305778 -0.016047 0.364783 -0.275579 0.165422</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.41519291e+00 -1.39121701e+00 5.57196993e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.25329216e+02 -1.25856181e+01 2.31620850e+02 8.02098993e-01 1.02682722e-02 9.33659373e+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">-4.0719 -0.0008 -0.0008 -0.0007 2.2521 5.5379 35.7593 53.6277 71.2486</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">35.7372 53.6153 71.2394 87.1709 130.2466 145.1711 157.1095 189.3065 196.9051 212.1665 219.2936 235.0077 241.4493 263.3879 271.3832 290.2227 302.3031 310.3760 342.0736 364.5747 374.0397 405.7820 432.0117 440.4839 467.3109 501.4653 521.7496 553.2182 565.2039 581.9087 591.6264 621.8416 630.1475 635.6435 673.4320 698.9007 715.1304 737.4475 762.9754 795.8846 804.2992 849.2841 865.0192 870.6775 919.2090 956.8153 1004.3012 1012.9051 1036.8358 1053.3168 1061.2527 1073.2203 1102.7116 1113.3842 1128.2262 1142.1787 1167.0933 1170.9779 1187.9438 1200.5466 1259.5128 1285.4950 1319.8119 1341.6099 1361.9152 1389.5924 1394.9959 1401.2367 1420.9612 1443.0771 1452.9603 1461.5996 1462.9719 1469.3932 1471.8130 1479.4404 1490.0397 1535.0337 1551.4989 1594.8128 1603.2134 1661.7128 2959.4826 2967.5193 2994.2022 3029.8341 3057.7655 3091.4937 3096.5868 3111.4877 3129.0595 3145.2004 3171.9990 3207.6485 3512.5859 3539.7340</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.8971 4.2344 5.6051 3.4617 4.2986 2.8637 3.9114 1.5815 3.7715 3.1649 1.8374 1.2931 1.3423 2.7364 3.7414 5.2275 3.6752 4.3195 1.5729 3.1438 5.1971 4.6329 2.0766 1.9877 4.9217 5.3043 8.2719 4.6892 4.0698 4.8058 5.6239 5.8812 4.7583 2.9985 5.2651 4.7200 5.1084 6.7460 2.7974 3.8181 1.6449 1.5777 3.8994 2.3291 2.1436 4.9123 3.9447 1.4954 3.8399 2.1501 1.6915 2.5398 2.3787 1.2646 4.5994 1.9084 1.8657 1.8530 1.8011 2.1594 1.7608 4.1416 7.0410 3.0546 2.4987 1.2363 1.3189 2.6250 2.1610 1.6067 1.0746 1.0613 1.0492 1.0750 1.1170 1.1144 4.9513 7.8432 7.7725 6.1543 9.5796 8.4908 1.0405 1.0323 1.0364 1.0952 1.1040 1.0989 1.0960 1.1006 1.1005 1.0926 1.0912 1.0900 1.0655 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0037 0.0072 0.0168 0.0155 0.0430 0.0356 0.0569 0.0334 0.0862 0.0839 0.0521 0.0421 0.0461 0.1118 0.1623 0.2594 0.1979 0.2452 0.1084 0.2462 0.4284 0.4495 0.2284 0.2272 0.6333 0.7859 1.3267 0.8456 0.7660 0.9588 1.1598 1.3399 1.1132 0.7138 1.4068 1.3584 1.5392 2.1615 0.9595 1.4250 0.6269 0.6705 1.7191 1.0403 1.0671 2.6497 2.3442 0.9040 2.4321 1.4055 1.1224 1.7236 1.7042 0.9236 3.4494 1.4669 1.4972 1.4970 1.4976 1.8338 1.6457 4.0324 7.2261 3.2394 2.7306 1.4066 1.5122 3.0367 2.5708 1.9713 1.3366 1.3358 1.3231 1.3676 1.4257 1.4371 6.4768 10.8887 11.0234 9.2226 14.5071 13.8137 5.3694 5.3559 5.4747 5.9234 6.0815 6.1878 6.1920 6.2781 6.3487 6.3681 6.4689 6.6077 7.7459 7.8665</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">2.9726 0.5865 6.4570 1.0846 1.6677 0.7260 1.8686 4.2097 2.9879 3.5814 3.2161 1.4440 1.9574 4.5832 5.9237 1.9123 8.4615 8.2815 74.4536 52.5050 10.3636 10.5955 23.4044 88.8393 20.9347 30.1111 6.9512 19.6216 15.6937 12.4267 7.9373 2.1457 12.8092 1.6132 13.4435 2.1005 1.5135 1.1869 18.8536 84.4386 53.2346 1.3045 22.2877 53.1707 70.5930 16.6236 79.7126 16.4311 179.6758 9.3740 104.9769 8.6397 164.0345 0.1381 101.2832 64.4022 77.0194 96.8530 29.1625 76.7192 86.0495 9.2349 105.5819 145.0225 129.7789 14.9363 12.1635 52.2333 15.4072 37.4536 1.3670 17.4572 13.8477 12.2031 40.5924 34.3971 313.5999 81.9335 45.8640 228.3258 5.6742 248.2253 12.3709 62.5679 17.8736 8.1589 40.5882 16.1639 12.8692 18.7859 25.5651 5.4804 6.2515 1.7028 38.9578 7.0495</array>
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