<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1896"
                        y3="3.4341"
                        z3="0.3339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5833"
                        y3="-1.8994"
                        z3="0.5380"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.5152"
                        y3="2.4558"
                        z3="0.2860"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6135"
                        y3="-2.4998"
                        z3="-0.3203"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.9388"
                        y3="1.6220"
                        z3="0.2590"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.4407"
                        y3="-2.9447"
                        z3="-0.7941"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.6249"
                        y3="-3.0380"
                        z3="-0.2429"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.6492"
                        y3="-2.6183"
                        z3="1.4456"/>
                  <atom elementType="C" id="a9" x3="0.6460" y3="1.9425" z3="0.0912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5871"
                        y3="3.1176"
                        z3="0.2137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1729"
                        y3="0.6370"
                        z3="-0.0403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8466"
                        y3="2.9128"
                        z3="-0.6277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6451"
                        y3="0.4516"
                        z3="-0.0862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4738"
                        y3="1.5662"
                        z3="-0.3583"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.7391"
                        y3="2.1553"
                        z3="0.1650"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6234"
                        y3="1.0781"
                        z3="0.0766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1251"
                        y3="-0.2126"
                        z3="-0.0790"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2607"
                        y3="-0.4298"
                        z3="-0.1372"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2726"
                        y3="-0.7857"
                        z3="0.1444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8672"
                        y3="1.4231"
                        z3="-0.4345"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4589"
                        y3="0.1840"
                        z3="-0.2116"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6631"
                        y3="-0.9175"
                        z3="0.0822"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.0792"
                        y3="1.3197"
                        z3="0.1465"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.0482"
                        y3="-1.3630"
                        z3="-0.1821"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.0019"
                        y3="0.1713"
                        z3="0.0440"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.5043"
                        y3="-1.1234"
                        z3="-0.1152"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.9466"
                        y3="0.0711"
                        z3="-0.2904"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.3840"
                        y3="0.3858"
                        z3="0.1061"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.3888"
                        y3="-2.2043"
                        z3="-0.2118"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.2899"
                        y3="-2.2115"
                        z3="0.3400"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.7655"
                        y3="-1.9862"
                        z3="-0.1495"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.2620"
                        y3="-0.6939"
                        z3="0.0092"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1146"
                        y3="4.0504"
                        z3="-0.1136"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.8520"
                        y3="3.2341"
                        z3="1.2724"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.5548"
                        y3="3.7198"
                        z3="-0.4057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.6038"
                        y3="2.9696"
                        z3="-1.6965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5925"
                        y3="-1.4414"
                        z3="-0.3396"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.4814"
                        y3="2.2902"
                        z3="-0.6669"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.2379"
                        y3="-0.6330"
                        z3="-1.0768"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.4169"
                        y3="1.0322"
                        z3="-0.5261"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.3581"
                        y3="-0.2638"
                        z3="0.6676"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.1278"
                        y3="3.4436"
                        z3="0.5739"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.0206"
                        y3="-3.2197"
                        z3="-0.3357"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.9797"
                        y3="-1.6328"
                        z3="1.2530"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.3366"
                        y3="-0.5323"
                        z3="0.0568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.9081"
                        y3="1.5464"
                        z3="0.2772"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.8624"
                        y3="-3.8122"
                        z3="-0.6151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.5374"
                        y3="-2.7072"
                        z3="-0.1806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25199999999967</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/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/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-25296.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=000146803.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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="52">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 24 25 25 26 27 27 27 28 29 29 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">15 42 19 44 23 24 28 46 30 47 31 48 30 10 11 15 12 33 34 13 18 14 35 36 14 19 20 16 17 23 18 24 37 22 21 38 22 27 30 25 26 26 28 29 39 40 41 32 31 43 32 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3663 0.9685 1.3676 0.973 1.2249 1.2249 1.3636 0.9724 1.3589 0.981 1.3615 0.9726 1.2316 1.5105 1.4139 1.4033 1.5285 1.0957 1.0975 1.4845 1.407 1.5097 1.0964 1.0975 1.4153 1.4064 1.4028 1.3965 1.3923 1.4774 1.4039 1.4786 1.0837 1.3981 1.3911 1.0877 1.3903 1.4941 1.4607 1.4767 1.4772 1.3961 1.4 1.4 1.095 1.0957 1.0951 1.395 1.3953 1.0872 1.3935 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">15 19 28 30 31 10 10 11 9 9 9 12 12 33 9 9 13 10 10 10 14 14 35 11 11 14 12 12 13 1 1 9 15 15 17 16 16 18 11 11 17 2 2 13 14 14 21 20 20 22 19 19 21 3 3 16 4 4 17 23 23 26 24 24 25 21 21 21 39 39 40 5 5 25 26 26 31 6 6 8 7 7 29 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">42 44 46 47 48 11 15 15 12 33 34 33 34 34 13 18 18 14 35 36 35 36 36 14 19 19 13 20 20 9 16 16 17 23 23 18 24 24 17 37 37 13 22 22 21 38 38 22 27 27 21 30 30 16 25 25 17 26 26 26 28 28 25 29 29 39 40 41 40 41 41 25 32 32 31 43 43 8 22 22 29 32 32 31 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">111.0532 107.5201 109.7053 111.8728 108.9699 119.5818 119.5204 120.845 111.3782 111.6793 108.1308 107.7573 110.2637 107.5697 119.1916 117.7021 123.1022 111.3223 108.7948 110.295 110.6121 108.1704 107.5774 119.2256 123.1809 117.5892 119.5703 119.6005 120.7776 118.2862 121.3991 120.313 119.7047 119.6599 120.6353 120.0886 120.3735 119.5378 121.3198 121.4759 117.0252 122.5985 115.9321 121.292 120.3086 119.4178 120.2735 119.7425 118.8419 121.4153 120.2645 120.16 119.5723 120.5198 120.4513 119.0288 120.5569 120.3619 119.0811 120.4233 119.6437 119.933 120.4576 119.6306 119.9118 110.5706 111.8684 110.5567 107.1792 109.369 107.1669 123.061 116.9609 119.9781 119.9743 120.9967 119.029 122.5883 112.2286 125.1831 119.9347 119.9581 120.1072 120.0956 120.2497 119.6548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">42 42 44 44 46 46 47 47 48 48 11 11 11 15 15 15 10 10 15 15 10 10 11 11 9 9 9 33 33 33 34 34 34 9 9 18 18 9 9 13 13 10 10 35 35 36 36 11 11 19 19 11 11 14 14 12 12 13 13 1 1 9 9 15 15 23 23 15 15 17 17 16 16 24 24 16 16 18 18 2 2 13 13 14 14 38 38 20 20 27 27 20 20 20 22 22 22 19 19 21 21 3 3 16 16 4 4 17 17 23 23 28 28 23 23 26 26 24 24 25 25 5 5 25 25 26 26 43 43 7 7 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 2 2 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">15 15 19 19 28 28 30 30 31 31 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 27 27 30 30 30 30 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">9 16 13 22 25 32 8 22 29 32 12 33 34 12 33 34 13 18 13 18 1 16 1 16 14 35 36 14 35 36 14 35 36 14 19 14 19 17 37 17 37 13 20 13 20 13 20 12 20 12 20 2 22 2 22 21 38 21 38 17 23 17 23 18 24 18 24 3 25 3 25 11 37 11 37 4 26 4 26 21 30 21 30 22 27 22 27 19 30 19 30 39 40 41 39 40 41 6 8 6 8 26 28 26 28 25 29 25 29 24 29 24 29 5 32 5 32 31 43 31 43 31 45 31 45 7 32 7 32 28 45 28 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-166.9192 12.6135 -45.8522 129.36 179.9875 0.0355 -0.0935 179.9712 179.9835 0.0344 35.1763 155.7114 -86.1254 -147.4462 -26.911 91.2521 -1.3771 179.3375 -178.7191 1.9954 0.6297 -178.9083 177.9734 -1.5646 -50.3825 -172.5254 69.7013 -173.1964 64.6607 -53.1127 69.6672 -52.4757 -170.249 -16.8415 162.3886 162.4033 -18.3666 -1.2418 173.7497 179.5028 -5.5057 35.1788 -147.4133 156.2644 -26.3277 -86.153 91.2548 -1.4035 -178.7802 179.3236 1.9469 -5.4836 179.5557 173.7583 -1.2024 -178.8963 1.2622 -1.5205 178.638 -179.2134 0.9053 0.31 -179.5713 0.4454 -179.6423 -179.6745 0.2378 -0.2609 179.6626 179.8588 -0.2176 0.0403 -175.165 -179.8727 4.922 179.9319 -0.1113 -0.1553 179.8015 -175.2673 4.0699 0.0126 179.3499 0.2793 -179.5223 -179.8806 0.3179 0.4702 -178.8709 -179.7335 0.9254 -119.2992 0.0783 119.4311 60.9027 -179.7198 -60.367 90.5942 -89.3391 -90.0639 90.0028 179.9903 0.0445 0.0667 -179.8791 179.918 -0.0525 -0.039 179.9906 0.0568 -179.9728 -179.9975 -0.0271 0.0107 179.9613 -179.9354 0.0152 -179.9996 -0.0086 0.0297 -179.9792 179.9478 -0.0402 -0.0058 -179.9938 -179.9694 -0.0204 0.0394 179.9884 179.9574 -0.0546 0.0084 179.9964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 25200 NPrTT= 132048 LenC2= 19246 LenP2D= 59166.</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= 352 RedAO= T EigKep= 1.10D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 19 out of a maximum of 281</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="138">0.00364 0.00665 0.00839 0.00910 0.01117 0.01126 0.01323 0.01413 0.01490 0.01638 0.01658 0.01690 0.01750 0.01784 0.01804 0.01833 0.01865 0.01913 0.01918 0.02028 0.02088 0.02099 0.02115 0.02119 0.02126 0.02129 0.02158 0.02164 0.02169 0.02173 0.02179 0.02202 0.02256 0.02317 0.03670 0.03787 0.03844 0.04530 0.04654 0.05591 0.05778 0.06184 0.07231 0.07259 0.08517 0.08952 0.09043 0.10351 0.11484 0.15661 0.15852 0.15968 0.15985 0.16000 0.16000 0.16017 0.16038 0.16044 0.16321 0.16498 0.19836 0.20164 0.21913 0.21970 0.22809 0.23547 0.23663 0.23727 0.24058 0.24371 0.24797 0.24901 0.24941 0.24989 0.24993 0.24997 0.25000 0.25016 0.25023 0.25208 0.25732 0.26060 0.26887 0.27804 0.29417 0.30185 0.30426 0.31582 0.32223 0.33115 0.33847 0.33945 0.33961 0.34044 0.34098 0.34162 0.34232 0.34256 0.34296 0.34929 0.35076 0.35149 0.35248 0.35561 0.35808 0.36305 0.38754 0.40442 0.41195 0.41468 0.41701 0.42572 0.43281 0.43610 0.44610 0.45044 0.45218 0.45686 0.45833 0.46074 0.46382 0.46520 0.47032 0.48209 0.48753 0.50613 0.51261 0.52013 0.52405 0.52788 0.52876 0.53000 0.53195 0.63482 0.83556 0.88440 0.90365 0.95169</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.93931573D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00108223 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000180 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                     </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">0.000256 0.000034 0.008053 0.001082</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">-9.600757e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 24 25 25 26 27 27 27 28 29 29 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">15 42 19 44 23 24 28 46 30 47 31 48 30 10 11 15 12 33 34 13 18 14 35 36 14 19 20 16 17 23 18 24 37 22 21 38 22 27 30 25 26 26 28 29 39 40 41 32 31 43 32 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3732 1.0482 1.3965 0.9927 1.3003 1.272 1.3899 0.9921 1.3979 0.9964 1.3945 0.9898 1.2552 1.5143 1.4243 1.4228 1.5468 1.1022 1.11 1.4845 1.4282 1.5199 1.1044 1.1099 1.4274 1.4296 1.4076 1.4381 1.4256 1.4729 1.4075 1.4875 1.0962 1.4227 1.4157 1.0957 1.4248 1.5166 1.4945 1.4745 1.5056 1.4376 1.4325 1.4047 1.106 1.1023 1.1037 1.4171 1.411 1.0926 1.4114 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">15 19 28 30 31 10 10 11 9 9 9 12 12 33 9 9 13 10 10 10 14 14 35 11 11 14 12 12 13 1 1 9 15 15 17 16 16 18 11 11 17 2 2 13 14 14 21 20 20 22 19 19 21 3 3 16 4 4 17 23 23 26 24 24 25 21 21 21 39 39 40 5 5 25 26 26 31 6 6 8 7 7 29 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">42 44 46 47 48 11 15 15 12 33 34 33 34 34 13 18 18 14 35 36 35 36 36 14 19 19 13 20 20 9 16 16 17 23 23 18 24 24 17 37 37 13 22 22 21 38 38 22 27 27 21 30 30 16 25 25 17 26 26 26 28 28 25 29 29 39 40 41 40 41 41 25 32 32 31 43 43 8 22 22 29 32 32 31 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">106.0276 111.3182 110.8479 108.701 112.1193 119.4617 120.65 119.8636 109.4933 109.6017 109.8557 111.645 109.4227 106.7806 118.2181 119.1103 122.6355 110.3866 110.4473 108.9192 110.1607 109.9403 106.9161 118.8999 123.1989 117.8765 118.2387 121.4967 120.2596 118.1349 120.9675 120.8976 118.2985 119.4607 122.2119 120.8003 119.9875 119.2104 120.8848 122.0521 116.8186 122.5718 115.9579 121.3136 121.9827 119.1302 118.8867 118.4197 119.887 121.692 119.8631 120.4871 119.6002 118.7297 122.3395 118.9287 121.6184 120.708 117.6717 119.7655 123.0857 117.148 121.4208 116.6121 121.9669 111.5091 110.7262 111.0328 108.0912 106.3424 108.9832 119.2551 119.8827 120.8621 119.5254 119.6294 120.8452 121.4098 112.4889 126.0329 116.7127 122.9546 120.3326 120.1647 119.5191 120.3162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">42 42 44 44 46 46 47 47 48 48 11 11 11 15 15 15 10 10 15 15 10 10 11 11 9 9 9 33 33 33 34 34 34 9 9 18 18 9 9 13 13 10 10 35 35 36 36 11 11 19 19 11 11 14 14 12 12 13 13 1 1 9 9 15 15 23 23 15 15 17 17 16 16 24 24 16 16 18 18 2 2 13 13 14 14 38 38 20 20 27 27 20 20 20 22 22 22 19 19 21 21 3 3 16 16 4 4 17 17 23 23 28 28 23 23 26 26 24 24 25 25 5 5 25 25 26 26 43 43 7 7 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 2 2 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">15 15 19 19 28 28 30 30 31 31 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 27 27 30 30 30 30 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 16 13 22 25 32 8 22 29 32 12 33 34 12 33 34 13 18 13 18 1 16 1 16 14 35 36 14 35 36 14 35 36 14 19 14 19 17 37 17 37 13 20 13 20 13 20 12 20 12 20 2 22 2 22 21 38 21 38 17 23 17 23 18 24 18 24 3 25 3 25 11 37 11 37 4 26 4 26 21 30 21 30 22 27 22 27 19 30 19 30 39 40 41 39 40 41 6 8 6 8 26 28 26 28 25 29 25 29 24 29 24 29 5 32 5 32 31 43 31 43 31 45 31 45 7 32 7 32 28 45 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-179.75 0.2378 -4.6104 170.8902 -179.8294 0.0825 5.922 -176.9125 -179.9118 0.1416 36.346 159.126 -83.845 -141.8442 -19.0642 97.9648 3.6773 -174.1961 -178.118 4.0085 -3.0474 176.9649 178.7697 -1.218 -55.237 -177.3077 65.559 -176.7944 61.1349 -55.9984 65.2181 -56.8526 -173.9859 -25.4065 152.7458 152.3871 -29.4605 -3.8975 170.2405 178.3277 -7.5343 37.0844 -142.106 159.3239 -19.8666 -83.0999 97.7097 3.3452 -177.4539 -174.9058 4.295 -9.4527 175.283 168.7174 -6.5469 178.9643 -1.264 -0.21 179.5617 178.2694 0.1797 -1.7432 -179.8329 1.8944 -177.6115 179.9285 0.4226 -0.7849 178.694 -178.7968 0.682 0.9196 -173.5142 -179.5707 5.9955 179.508 -0.9927 -0.0057 179.4935 -170.8813 6.5453 4.6807 -177.8927 -1.7716 178.6222 178.4562 -1.15 -0.4425 -177.892 179.1563 1.7067 -123.2844 -2.8871 118.3195 57.1227 177.5199 -61.2734 52.718 -130.2735 -129.8487 47.1598 178.2761 -1.4096 -1.1831 179.1313 -180.0104 0.1362 0.4856 -179.3678 0.6012 -179.5533 -179.6947 0.1508 -0.5357 179.5533 179.771 -0.14 179.8203 -0.1787 -0.0322 179.9688 -179.8972 0.1357 0.0132 -179.9538 179.9499 -0.1019 -0.0511 179.897 -179.9437 0.0231 0.1115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.1896"
                                 y3="3.4341"
                                 z3="0.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5833"
                                 y3="-1.8994"
                                 z3="0.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.5152"
                                 y3="2.4558"
                                 z3="0.2860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.6135"
                                 y3="-2.4998"
                                 z3="-0.3203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.9388"
                                 y3="1.6220"
                                 z3="0.2590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.4407"
                                 y3="-2.9447"
                                 z3="-0.7941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.6249"
                                 y3="-3.0380"
                                 z3="-0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.6492"
                                 y3="-2.6183"
                                 z3="1.4456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.6460" y3="1.9425" z3="0.0912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5871"
                                 y3="3.1176"
                                 z3="0.2137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1729"
                                 y3="0.6370"
                                 z3="-0.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8466"
                                 y3="2.9128"
                                 z3="-0.6277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6451"
                                 y3="0.4516"
                                 z3="-0.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.4738"
                                 y3="1.5662"
                                 z3="-0.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.7391"
                                 y3="2.1553"
                                 z3="0.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.6234"
                                 y3="1.0781"
                                 z3="0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1251"
                                 y3="-0.2126"
                                 z3="-0.0790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.2607"
                                 y3="-0.4298"
                                 z3="-0.1372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2726"
                                 y3="-0.7857"
                                 z3="0.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8672"
                                 y3="1.4231"
                                 z3="-0.4345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.4589"
                                 y3="0.1840"
                                 z3="-0.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.6631"
                                 y3="-0.9175"
                                 z3="0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.0792"
                                 y3="1.3197"
                                 z3="0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.0482"
                                 y3="-1.3630"
                                 z3="-0.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.0019"
                                 y3="0.1713"
                                 z3="0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.5043"
                                 y3="-1.1234"
                                 z3="-0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.9466"
                                 y3="0.0711"
                                 z3="-0.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.3840"
                                 y3="0.3858"
                                 z3="0.1061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3888"
                                 y3="-2.2043"
                                 z3="-0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.2899"
                                 y3="-2.2115"
                                 z3="0.3400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.7655"
                                 y3="-1.9862"
                                 z3="-0.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.2620"
                                 y3="-0.6939"
                                 z3="0.0092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.1146"
                                 y3="4.0504"
                                 z3="-0.1136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.8520"
                                 y3="3.2341"
                                 z3="1.2724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.5548"
                                 y3="3.7198"
                                 z3="-0.4057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.6038"
                                 y3="2.9696"
                                 z3="-1.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5925"
                                 y3="-1.4414"
                                 z3="-0.3396">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.4814"
                                 y3="2.2902"
                                 z3="-0.6669">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.2379"
                                 y3="-0.6330"
                                 z3="-1.0768">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.4169"
                                 y3="1.0322"
                                 z3="-0.5261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.3581"
                                 y3="-0.2638"
                                 z3="0.6676">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.1278"
                                 y3="3.4436"
                                 z3="0.5739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.0206"
                                 y3="-3.2197"
                                 z3="-0.3357">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.9797"
                                 y3="-1.6328"
                                 z3="1.2530">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.3366"
                                 y3="-0.5323"
                                 z3="0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.9081"
                                 y3="1.5464"
                                 z3="0.2772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.8624"
                                 y3="-3.8122"
                                 z3="-0.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.5374"
                                 y3="-2.7072"
                                 z3="-0.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25199999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  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="352">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2243 1.8949 -0.3492</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6430</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7958 -193.2374 -186.4556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8045 -11.6306 1.7947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">55.3671 -31.0744 -24.2927 12.8045 -11.6306 1.7947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-517.3037 -13.1917 2.2757 87.8304 -26.2813 -62.0251 -32.2126 11.5658 -15.5097 29.6440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12412.3499 -4080.1900 -380.3829 271.6484 -486.7491 -270.2522 50.6684 3.3152 9.2092 -3591.4610 -3398.5188 -772.2769 184.9101 -145.9446 38.9156</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="-1.166748"
                                 y3="3.468286"
                                 z3="0.534013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.644204"
                                 y3="-1.798578"
                                 z3="0.896801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.492645"
                                 y3="2.561978"
                                 z3="0.491995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.593093"
                                 y3="-2.514046"
                                 z3="-0.584191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.982037"
                                 y3="1.612275"
                                 z3="0.465032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.770757"
                                 y3="-3.282946"
                                 z3="-0.180443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.541155"
                                 y3="-3.154873"
                                 z3="-0.492392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-2.356386"
                                 z3="1.186837">
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                              </property>
                           </atom>
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                                 x3="0.688045"
                                 y3="1.983423"
                                 z3="0.206215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.289157">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.196954"
                                 y3="0.670476"
                                 z3="-0.007893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.815365"
                                 y3="2.930352"
                                 z3="-0.703158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.669297"
                                 y3="0.488095"
                                 z3="-0.059216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.488359"
                                 y3="1.592969"
                                 z3="-0.441014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.716133"
                                 y3="2.192153"
                                 z3="0.301652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.636934"
                                 y3="1.096764"
                                 z3="0.158911">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.109031"
                                 y3="-0.198138"
                                 z3="-0.118399">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.280064"
                                 y3="-0.405721"
                                 z3="-0.209727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.319217"
                                 y3="-0.735455"
                                 z3="0.293124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.88301"
                                 y3="1.437415"
                                 z3="-0.551076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.522772"
                                 y3="0.202141"
                                 z3="-0.288393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.723646"
                                 y3="-0.898817"
                                 z3="0.135224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.084474"
                                 y3="1.349409"
                                 z3="0.259742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.030025"
                                 y3="-1.347688"
                                 z3="-0.325986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.019139"
                                 y3="0.222886"
                                 z3="0.082607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.508584"
                                 y3="-1.089024"
                                 z3="-0.208874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.025509"
                                 y3="0.079553"
                                 z3="-0.452018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.441289"
                                 y3="0.364017"
                                 z3="0.180083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.357181"
                                 y3="-2.192751"
                                 z3="-0.395493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.377302"
                                 y3="-2.201624"
                                 z3="0.465317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.754099"
                                 y3="-2.020612"
                                 z3="-0.29556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.296943"
                                 y3="-0.749852"
                                 z3="-0.008091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.110345"
                                 y3="4.089102"
                                 z3="0.081226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.052755"
                                 y3="3.234203"
                                 z3="1.319878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.551563"
                                 y3="3.749454"
                                 z3="-0.621262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.416575"
                                 y3="2.956897"
                                 z3="-1.738555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.61144"
                                 y3="-1.399465"
                                 z3="-0.532643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.493332"
                                 y3="2.29603"
                                 z3="-0.852553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.291793"
                                 y3="-0.72609"
                                 z3="-1.161448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.455221"
                                 y3="1.022533"
                                 z3="-0.827923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.50857"
                                 y3="-0.178269"
                                 z3="0.506228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.212238"
                                 y3="3.403469"
                                 z3="0.572789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.927893"
                                 y3="-3.172984"
                                 z3="-0.616002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.703978"
                                 y3="-1.557557"
                                 z3="1.10477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.385132"
                                 y3="-0.616323"
                                 z3="0.070965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.972247"
                                 y3="1.5671"
                                 z3="0.50596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.216006"
                                 y3="-4.123318"
                                 z3="0.11693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.507404"
                                 y3="-2.95718"
                                 z3="-0.408547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25199999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.175090 9.697305 7.930069 10.372973 3.250008 3.880303 4.407837 5.208518 5.720859 6.066507 1.943999 2.413122 3.829671 4.618856 6.914181 7.447884 8.415492 8.173592 2.253433 4.838853 3.690702 4.740676 9.870897 4.451883 6.070917 9.435556 6.536013 5.854256 3.428014 4.333239 5.896343 5.193037 5.680080 7.914153 10.506543 10.054382 10.359893 0.000000 7.283744 6.882589 5.857208 2.426212 5.318538 8.710242 2.616246 10.508685 6.969323 8.480112 6.434752 9.095594 7.565476 8.817354 6.319982 4.907111 4.128353 5.052693 7.699913 9.944446 10.040611 8.976932 4.682982 2.649098 3.468186 2.164362 11.427288 3.928675 1.092597 9.418038 2.183042 3.442894 8.866108 8.975958 10.191293 8.893134 4.874204 10.896126 11.496355 12.133530 11.875201 6.899742 0.000000 5.816007 0.992656 6.659652 3.825982 8.338582 3.746181 8.548952 4.757028 3.791841 4.778511 2.541500 4.964384 2.543894 3.936912 4.534563 4.370557 3.355173 2.254365 1.985854 4.670966 4.429518 3.239190 5.665139 4.004234 6.080203 5.395923 5.781211 7.456697 6.276298 3.783785 7.602517 8.118226 5.769299 4.809250 5.878531 5.382619 1.974780 5.748082 6.086933 6.593099 5.996163 6.342834 6.106442 0.000000 7.454310 10.132488 5.042849 6.130115 2.662821 12.447479 2.733844 13.932073 8.482521 9.790795 8.678380 10.827202 10.115742 11.107471 7.239910 5.998682 6.292868 7.673225 10.707317 12.454400 12.938818 12.112244 4.732378 5.419376 3.469052 3.915276 14.436909 2.179794 3.445460 12.866562 2.183263 1.099198 9.711553 10.269375 11.796207 10.588471 8.057470 13.235918 14.728986 14.957604 14.906499 6.570342 4.354416 9.196010 0.000000 6.108937 10.195914 3.619062 6.839553 0.992084 12.723688 4.845572 13.945613 7.677451 8.768534 8.234307 9.955790 9.718181 10.503414 6.290579 5.367236 6.154931 7.549850 10.548046 11.902993 12.594428 11.958767 3.901639 5.797731 3.272153 4.423002 14.109134 1.974192 4.667726 12.911866 3.872724 2.467498 8.477570 9.213705 10.806659 9.752915 8.209233 12.560555 14.543102 14.499228 14.585622 5.102392 5.744151 9.241155 2.264294 0.000000 9.927032 3.553419 10.985193 7.031724 12.586277 0.996445 11.812705 2.377277 7.602807 8.103021 6.256902 7.495991 5.270852 5.997666 8.666578 8.614744 7.447719 6.187952 3.886704 5.610604 4.355226 3.261926 9.943294 7.772082 10.206790 9.242919 4.611088 11.563654 9.779344 1.959668 11.177420 11.997662 9.181589 8.098540 8.080584 7.836395 5.389188 6.498064 4.181424 5.690924 4.579390 10.584854 9.222321 4.460190 13.080130 13.456808 0.000000 9.076284 10.300555 6.884066 5.933489 4.895897 12.284599 0.989822 14.004289 9.589206 11.028962 9.438551 11.887362 10.749753 11.900072 8.552272 7.156737 6.973928 8.197202 11.074480 13.147438 13.408252 12.414956 6.209317 5.709550 4.745740 4.418194 14.846857 3.955460 3.241670 12.936388 1.990980 2.549093 11.142511 11.520300 12.935414 11.628868 8.267859 14.028987 14.985355 15.488516 15.298321 8.334246 3.592005 9.439207 2.392591 4.646700 12.787539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2847049 0.0668347 0.0552464</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= 330 330 330 330 331 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 25200 NPrTT= 132048 LenC2= 19179 LenP2D= 58765.</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= 352 RedAO= T EigKep= 1.25D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 329 329 329 329 329 MxSgAt= 48 MxSgA2= 48.</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">-1523.51920598431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.69897009160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179764107286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.84570823743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146738145832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1522.85041131845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.995296918984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.99666869170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.146257373254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.07529121859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078622526889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08306738800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007776169410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08429829925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001230911246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08437629318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077993931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08438906910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012775920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08438765677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001412330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08437940882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008247946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08442066569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041256865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451531609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094650403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451353134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001784747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451541160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001880257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451549133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451549184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451549192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451549205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.08451549209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1524.08451549</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.519379139287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.673791999971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.575629995080e+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">IVT=      394582 IEndB=      394582 NGot=   939524096 MDV=   939270411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270411 LenY=   939146066</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.66197818e+00 7.45529337e-01 -1.37377480e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041430288 0.017137209 -0.000601769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003568360 -0.027277721 0.002401988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026279769 0.082007203 0.014314022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023125728 -0.064419795 -0.007474476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012227168 0.024291215 0.002461204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055934 -0.003076674 -0.029094449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000473078 -0.025716611 -0.002899905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011793045 -0.011070783 0.029172794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012095664 0.013835411 0.000790771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428444 0.001470421 -0.007160169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407097 0.001387888 -0.001020348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448765 -0.005122287 0.005384969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010621170 0.008932312 -0.000768242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679569 0.009384218 -0.004800076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223135 0.007536238 0.001336707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026028735 -0.002632666 0.002456674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010553292 -0.008168475 -0.000684609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006948787 -0.011389319 -0.004987949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015382363 0.014002345 0.000745459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013875157 0.007282736 0.001288616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017206487 0.009091193 -0.006285302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008471189 0.005899109 -0.009583811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022249833 -0.066697199 -0.008574452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008446623 0.039156361 0.003795363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015199479 0.027496136 0.001689324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011136014 -0.010948082 -0.001195526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007501224 0.000525487 -0.000238260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015834459 -0.008769761 -0.000660267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009166554 -0.014554218 -0.001764475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546185 -0.001123929 0.005038279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006938281 0.011508170 0.001140579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277910 -0.003087458 -0.000149385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007163979 0.002321930 0.002964422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002931743 0.002622616 0.006963967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004950784 0.003113761 -0.001104165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422959 0.002604725 -0.006894896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267821 -0.005674539 -0.000619074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003073576 0.003605905 -0.000372524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004154436 -0.006518162 -0.002582858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689803 0.004422973 -0.000972221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004776958 -0.004927260 0.004242883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037545263 -0.002249192 -0.001384667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004085116 -0.002870904 -0.000406943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016995153 -0.004535930 0.010647936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008300291 0.002268081 0.000459486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017452299 0.001617424 0.000634012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004632871 -0.011168412 0.004080047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017265479 -0.001521692 0.000271317</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082007203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015309111</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12699044753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702006880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029621274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701419738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005871419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702055227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006354887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702073063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702075643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702075850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702075864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702075874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12702075871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1524.12702076</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.517154950613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.600170100908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.540049341893e+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">IVT=      394582 IEndB=      394582 NGot=   939524096 MDV=   939270411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270411 LenY=   939146066</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">Fock matrices will be formed incrementally for  20 cycles.</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="352">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="352">-18.828980 -18.824138 -18.801697 -18.799013 -18.783530 -18.771907 -18.767539 -18.760977 -10.035337 -10.013767 -10.010378 -10.008931 -10.005331 -9.989055 -9.987246 -9.952217 -9.948678 -9.948463 -9.947071 -9.940902 -9.938192 -9.934995 -9.934468 -9.930516 -9.929760 -9.929179 -9.926508 -9.926059 -9.912629 -9.909469 -9.906755 -9.891262 -1.010542 -1.010053 -1.007962 -0.984636 -0.982420 -0.961845 -0.949478 -0.928142 -0.821653 -0.814794 -0.795290 -0.764371 -0.736378 -0.719657 -0.715977 -0.710002 -0.694957 -0.679989 -0.643329 -0.639521 -0.617693 -0.613168 -0.592169 -0.582120 -0.565856 -0.560187 -0.553601 -0.538161 -0.520528 -0.518025 -0.504804 -0.487831 -0.482247 -0.466104 -0.463533 -0.454394 -0.444866 -0.438685 -0.431826 -0.421228 -0.417158 -0.410795 -0.407598 -0.399682 -0.392744 -0.391099 -0.385432 -0.383240 -0.379054 -0.372993 -0.371929 -0.369972 -0.366451 -0.362288 -0.358404 -0.355717 -0.351809 -0.349030 -0.344599 -0.337182 -0.332414 -0.331153 -0.327446 -0.326205 -0.312193 -0.311577 -0.302785 -0.295368 -0.292669 -0.284081 -0.266155 -0.261249 -0.247354 -0.232618 -0.228421 -0.227829 -0.218276 -0.215585 -0.213113 -0.202813 -0.144524 -0.098164 -0.077565 -0.068247 -0.056491 -0.029189 -0.020370 -0.004220 -0.000853 0.007914 0.011130 0.048849 0.053308 0.057027 0.072322 0.083781 0.091822 0.098087 0.100476 0.105515 0.114464 0.122472 0.129898 0.139112 0.141457 0.144382 0.148258 0.151102 0.154104 0.157429 0.160160 0.164418 0.165114 0.171262 0.174527 0.176053 0.180310 0.192344 0.192922 0.196345 0.201313 0.208440 0.216170 0.218481 0.228739 0.231315 0.234556 0.237991 0.242249 0.244385 0.254137 0.257001 0.260709 0.265486 0.267083 0.272340 0.278229 0.278834 0.281514 0.283939 0.289758 0.296422 0.302404 0.309921 0.314182 0.321186 0.323251 0.324986 0.330196 0.333752 0.335491 0.340873 0.341858 0.343094 0.348309 0.352220 0.360402 0.363948 0.366492 0.369409 0.369586 0.372148 0.376402 0.380693 0.387060 0.391980 0.397942 0.402590 0.407808 0.411743 0.416265 0.422184 0.433146 0.435650 0.437825 0.449502 0.452845 0.456299 0.462085 0.468761 0.475433 0.480496 0.487362 0.493552 0.496727 0.502352 0.514577 0.517879 0.523188 0.532629 0.539687 0.540725 0.553147 0.559129 0.562329 0.571940 0.582115 0.589638 0.597549 0.601083 0.604135 0.610466 0.619085 0.620556 0.626811 0.639968 0.648645 0.662535 0.664770 0.669588 0.671952 0.683541 0.706879 0.711884 0.712783 0.716654 0.734451 0.749160 0.757047 0.757987 0.769980 0.778434 0.789852 0.808913 0.814176 0.819826 0.828613 0.830845 0.834263 0.846689 0.856287 0.870672 0.874953 0.885370 0.889019 0.898297 0.908709 0.917991 0.935849 0.943261 0.952692 0.963628 0.966597 0.981700 0.989321 1.000736 1.008131 1.019248 1.031215 1.040414 1.056549 1.072944 1.076071 1.083259 1.097812 1.106807 1.110564 1.116402 1.121839 1.136035 1.152648 1.161008 1.167579 1.174428 1.178927 1.197168 1.206582 1.218730 1.241413 1.243436 1.252609 1.263897 1.281998 1.294482 1.324023 1.334300 1.373450 1.381229 1.414219 1.449401 1.572044 1.640363 1.682336 1.713663 1.719333 1.723920 1.734228 1.780106 22.224051 22.381716 22.439274 22.486172 22.511585 22.538144 22.564325 22.586545 22.600491 22.606031 22.620158 22.632575 22.649992 22.671356 22.676311 22.688191 22.711980 22.717313 22.734950 22.740811 22.757473 22.769577 22.809068 22.816005 41.452020 41.474593 41.498754 41.520659 41.525565 41.547893 41.551008 41.559270</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.116540 29.116149 29.115948 29.115949 29.115669 29.116747 29.116963 29.117020 15.956221 15.955832 15.956364 15.954678 15.953791 15.954013 15.955018 15.952428 15.952108 15.952883 15.953043 15.951206 15.951019 15.952454 15.955251 15.953554 15.952135 15.952080 15.952099 15.952122 15.956395 15.956268 15.952916 15.955258 2.498735 2.561828 2.590101 2.434804 2.571133 2.596988 2.693037 2.854051 1.592875 1.574970 1.562520 1.564715 1.619997 1.695959 1.777475 1.692401 1.681700 1.674030 1.557371 1.691111 1.608674 1.732185 1.731405 1.704474 1.683811 1.720905 1.632046 1.778324 1.663218 1.618791 1.537719 1.614739 1.521956 1.749707 1.557471 1.649184 1.631618 1.356666 1.596788 1.209702 1.233243 1.799474 1.794109 1.813577 1.281676 1.569166 1.362283 2.004486 1.634153 1.544022 1.409659 1.782142 1.608483 1.704824 1.570872 1.598816 1.835645 1.708497 1.456291 1.846572 1.599681 1.850706 1.778954 2.055181 2.157685 1.624444 1.718552 1.736986 1.832971 1.545768 2.275088 1.599530 1.690194 2.137657 2.113141 2.180757 2.440461 1.711551 1.722684 1.642186 1.898193 1.751744 1.790152 1.830943 1.659519 1.777843 1.938723 1.428298 1.986880 1.845696 1.550116 1.588874 1.886437 1.972918 1.915336 1.607620 1.397119 1.714873 1.502126 1.318478 1.727217 1.465055 1.718487 2.061859 1.967881 2.096284 1.542660 1.731689 2.232448 1.964078 1.343980 1.406378 1.242124 1.581628 1.695686 1.197114 1.339244 1.679097 1.735283 1.828613 1.546264 1.926427 1.553014 1.567452 2.034316 1.379254 1.672318 1.577057 1.689065 1.522606 1.457767 1.620069 1.551860 1.388068 2.152214 1.794440 1.785720 1.510843 1.648568 1.806933 1.653239 1.695097 1.473039 1.716869 1.752635 2.198182 1.774849 1.865309 1.718797 1.721986 1.601495 1.820473 1.762567 1.844111 1.644043 2.202272 2.001050 1.827621 2.092727 2.122217 1.998554 1.941979 1.689442 1.766017 1.991457 1.889224 1.788158 2.282439 2.119380 2.270127 2.443312 2.329242 2.413081 2.068416 1.849073 2.136716 2.600407 1.907813 2.270059 2.286265 2.031606 1.937189 2.280379 2.426393 2.165546 1.971575 2.068568 2.184776 2.126919 2.413923 2.148327 2.164562 2.019784 2.026628 2.529482 2.863582 2.467005 2.276593 2.182982 2.572134 2.551968 2.689267 2.875306 2.140921 2.976230 2.937539 2.794329 2.599677 2.596362 2.457068 2.609502 2.329084 2.506268 2.534243 2.454820 2.340903 2.567800 2.511523 2.370412 2.454149 2.538222 2.501488 2.303839 2.601868 2.402830 2.451209 2.484325 2.468357 3.120477 2.743044 2.452317 2.696014 2.658861 2.511727 2.707098 2.699660 2.744243 2.732827 2.723448 2.813186 2.787815 2.641002 2.741767 2.807648 2.847326 2.753084 2.773850 2.816354 2.823564 2.801922 2.874621 2.705964 2.761354 2.895169 2.844262 2.844540 2.797089 2.955754 2.856052 2.939380 2.743876 3.022834 3.062528 3.102160 2.919278 2.963467 3.099971 2.993315 3.179609 3.165736 3.137983 2.917590 3.049148 2.898864 2.892437 3.047475 2.897497 2.922662 2.776029 3.002396 4.780404 5.155947 5.046230 5.183770 5.209317 5.166187 5.159760 5.125631 57.413850 57.410370 57.410883 57.411409 57.402941 57.409243 57.414854 57.413297 57.413153 57.412807 57.407478 57.403346 57.398945 57.398925 57.392257 57.393063 57.396812 57.397338 57.399717 57.402590 57.395966 57.384424 57.390532 57.382289 105.856092 105.846614 105.844864 105.845946 105.844559 105.846559 105.841222 105.839521</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.517154950613D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21674.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T15:19:04.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O C C C C C C C C C 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 H H</array>
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                        id="a15"
                        x3="-0.71613348"
                        y3="2.19215256"
                        z3="0.30165159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6369341"
                        y3="1.09676437"
                        z3="0.15891103"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.10903137"
                        y3="-0.19813764"
                        z3="-0.11839927"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.28006401"
                        y3="-0.40572077"
                        z3="-0.20972663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.31921662"
                        y3="-0.73545544"
                        z3="0.29312387"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.88300966"
                        y3="1.43741545"
                        z3="-0.55107597"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.52277221"
                        y3="0.20214107"
                        z3="-0.28839261"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.72364629"
                        y3="-0.89881672"
                        z3="0.13522421"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.08447429"
                        y3="1.34940873"
                        z3="0.25974202"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.03002486"
                        y3="-1.34768827"
                        z3="-0.32598584"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.01913863"
                        y3="0.2228863"
                        z3="0.0826072"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.50858361"
                        y3="-1.08902438"
                        z3="-0.20887379"/>
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                        id="a27"
                        x3="7.02550861"
                        y3="0.07955296"
                        z3="-0.45201824"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.44128887"
                        y3="0.36401685"
                        z3="0.180083"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.35718115"
                        y3="-2.19275109"
                        z3="-0.39549326"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.37730169"
                        y3="-2.20162368"
                        z3="0.46531725"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.75409913"
                        y3="-2.02061189"
                        z3="-0.29555988"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.2969428"
                        y3="-0.74985201"
                        z3="-0.00809106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.11034494"
                        y3="4.08910244"
                        z3="0.08122583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.05275516"
                        y3="3.23420266"
                        z3="1.31987799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.55156324"
                        y3="3.74945438"
                        z3="-0.62126182"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.41657455"
                        y3="2.95689743"
                        z3="-1.73855455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61144001"
                        y3="-1.39946486"
                        z3="-0.53264336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.49333196"
                        y3="2.29602981"
                        z3="-0.85255308"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.29179333"
                        y3="-0.72608991"
                        z3="-1.16144786"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.45522085"
                        y3="1.02253294"
                        z3="-0.8279229"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.50856986"
                        y3="-0.17826938"
                        z3="0.50622831"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.21223752"
                        y3="3.40346941"
                        z3="0.57278885"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9278934"
                        y3="-3.17298371"
                        z3="-0.61600247"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.70397834"
                        y3="-1.55755739"
                        z3="1.10476983"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.38513234"
                        y3="-0.61632312"
                        z3="0.07096514"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.97224678"
                        y3="1.5670996"
                        z3="0.50595975"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.21600557"
                        y3="-4.12331822"
                        z3="0.11692962"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.50740364"
                        y3="-2.95717983"
                        z3="-0.40854662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25199999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H16O8)]</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="-1.16675"
                        y3="3.46829"
                        z3="0.53401"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.6442"
                        y3="-1.79858"
                        z3="0.8968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.49264"
                        y3="2.56198"
                        z3="0.4920"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.59309"
                        y3="-2.51405"
                        z3="-0.58419"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.98204"
                        y3="1.61228"
                        z3="0.46503"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.77076"
                        y3="-3.28295"
                        z3="-0.18044"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.54115"
                        y3="-3.15487"
                        z3="-0.49239"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.39274"
                        y3="-2.35639"
                        z3="1.18684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.68805"
                        y3="1.98342"
                        z3="0.20622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64941"
                        y3="3.15052"
                        z3="0.28916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.19695"
                        y3="0.67048"
                        z3="-0.00789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81537"
                        y3="2.93035"
                        z3="-0.70316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6693"
                        y3="0.4881"
                        z3="-0.05922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.48836"
                        y3="1.59297"
                        z3="-0.44101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.71613"
                        y3="2.19215"
                        z3="0.30165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.63693"
                        y3="1.09676"
                        z3="0.15891"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.10903"
                        y3="-0.19814"
                        z3="-0.1184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.28006"
                        y3="-0.40572"
                        z3="-0.20973"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.31922"
                        y3="-0.73546"
                        z3="0.29312"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.88301"
                        y3="1.43742"
                        z3="-0.55108"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.52277"
                        y3="0.20214"
                        z3="-0.28839"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.72365"
                        y3="-0.89882"
                        z3="0.13522"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.08447"
                        y3="1.34941"
                        z3="0.25974"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.03003"
                        y3="-1.34769"
                        z3="-0.32599"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.01914"
                        y3="0.22289"
                        z3="0.08261"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.50858"
                        y3="-1.08902"
                        z3="-0.20887"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.02551"
                        y3="0.07955"
                        z3="-0.45202"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.44129"
                        y3="0.36402"
                        z3="0.18008"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.35718"
                        y3="-2.19275"
                        z3="-0.39549"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.3773"
                        y3="-2.20162"
                        z3="0.46532"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.7541"
                        y3="-2.02061"
                        z3="-0.29556"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.29694"
                        y3="-0.74985"
                        z3="-0.00809"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.11035"
                        y3="4.0891"
                        z3="0.08123"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.05275"
                        y3="3.2342"
                        z3="1.31988"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.55156"
                        y3="3.74945"
                        z3="-0.62126"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.41657"
                        y3="2.9569"
                        z3="-1.73856"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61144"
                        y3="-1.39947"
                        z3="-0.53264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.49333"
                        y3="2.29603"
                        z3="-0.85255"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.29179"
                        y3="-0.72609"
                        z3="-1.16145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.45522"
                        y3="1.02253"
                        z3="-0.82792"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.50857"
                        y3="-0.17827"
                        z3="0.50623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.21224"
                        y3="3.40347"
                        z3="0.57279"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.92789"
                        y3="-3.17298"
                        z3="-0.6160"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.70398"
                        y3="-1.55756"
                        z3="1.10477"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.38513"
                        y3="-0.61632"
                        z3="0.07097"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.97225"
                        y3="1.5671"
                        z3="0.50596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.21601"
                        y3="-4.12332"
                        z3="0.11693"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.5074"
                        y3="-2.95718"
                        z3="-0.40855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25199999999967</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/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/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-3458.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=000146803-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">000146803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000328 0.000061 0.040299 0.006605</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">-2.584769e-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">3018.8388099033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">832</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-1.166748"
                                 y3="3.468286"
                                 z3="0.534013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.644204"
                                 y3="-1.798578"
                                 z3="0.896801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.492645"
                                 y3="2.561978"
                                 z3="0.491995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.593093"
                                 y3="-2.514046"
                                 z3="-0.584191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.982037"
                                 y3="1.612275"
                                 z3="0.465032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.770757"
                                 y3="-3.282946"
                                 z3="-0.180443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.541155"
                                 y3="-3.154873"
                                 z3="-0.492392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.392737"
                                 y3="-2.356386"
                                 z3="1.186837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.688045"
                                 y3="1.983423"
                                 z3="0.206215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.64941"
                                 y3="3.150518"
                                 z3="0.289157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.196954"
                                 y3="0.670476"
                                 z3="-0.007893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.815365"
                                 y3="2.930352"
                                 z3="-0.703158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.669297"
                                 y3="0.488095"
                                 z3="-0.059216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.488359"
                                 y3="1.592969"
                                 z3="-0.441014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.716133"
                                 y3="2.192153"
                                 z3="0.301652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.636934"
                                 y3="1.096764"
                                 z3="0.158911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.109031"
                                 y3="-0.198138"
                                 z3="-0.118399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.280064"
                                 y3="-0.405721"
                                 z3="-0.209727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.319217"
                                 y3="-0.735455"
                                 z3="0.293124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.88301"
                                 y3="1.437415"
                                 z3="-0.551076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.522772"
                                 y3="0.202141"
                                 z3="-0.288393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.723646"
                                 y3="-0.898817"
                                 z3="0.135224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.084474"
                                 y3="1.349409"
                                 z3="0.259742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.030025"
                                 y3="-1.347688"
                                 z3="-0.325986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.019139"
                                 y3="0.222886"
                                 z3="0.082607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.508584"
                                 y3="-1.089024"
                                 z3="-0.208874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.025509"
                                 y3="0.079553"
                                 z3="-0.452018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.441289"
                                 y3="0.364017"
                                 z3="0.180083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.357181"
                                 y3="-2.192751"
                                 z3="-0.395493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.377302"
                                 y3="-2.201624"
                                 z3="0.465317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.754099"
                                 y3="-2.020612"
                                 z3="-0.29556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.296943"
                                 y3="-0.749852"
                                 z3="-0.008091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.110345"
                                 y3="4.089102"
                                 z3="0.081226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.052755"
                                 y3="3.234203"
                                 z3="1.319878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.551563"
                                 y3="3.749454"
                                 z3="-0.621262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.416575"
                                 y3="2.956897"
                                 z3="-1.738555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.61144"
                                 y3="-1.399465"
                                 z3="-0.532643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.493332"
                                 y3="2.29603"
                                 z3="-0.852553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.291793"
                                 y3="-0.72609"
                                 z3="-1.161448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.455221"
                                 y3="1.022533"
                                 z3="-0.827923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.50857"
                                 y3="-0.178269"
                                 z3="0.506228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.212238"
                                 y3="3.403469"
                                 z3="0.572789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.927893"
                                 y3="-3.172984"
                                 z3="-0.616002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.703978"
                                 y3="-1.557557"
                                 z3="1.10477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.385132"
                                 y3="-0.616323"
                                 z3="0.070965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.972247"
                                 y3="1.5671"
                                 z3="0.50596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.216006"
                                 y3="-4.123318"
                                 z3="0.11693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.507404"
                                 y3="-2.95718"
                                 z3="-0.408547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25199999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.511131 0.000000 2.496589 7.539180 0.000000 6.100856 4.545318 5.525622 0.000000 5.161060 9.286139 2.664533 6.114755 0.000000 9.019066 2.808208 10.143920 6.422835 11.832261 0.000000 8.590925 9.388302 6.553229 4.990231 4.894382 11.316937 0.000000 9.565500 3.800891 11.063177 8.181374 13.015618 2.314905 13.066865 0.000000 2.398443 4.313583 4.230197 5.104465 6.685412 6.674780 8.896711 7.234575 0.000000 2.844587 5.084525 5.179600 6.585123 7.786919 7.166086 10.366008 7.323317 1.514336 0.000000 3.702498 3.001538 5.081339 4.272899 7.255932 5.332109 8.645598 6.130696 1.424311 2.538418 0.000000 4.204425 4.995192 6.430792 7.006435 8.971972 6.534666 11.163281 6.657272 2.499825 1.546807 2.865255 0.000000 4.893741 2.478603 6.524903 5.239887 8.739805 4.318748 9.914196 4.848477 2.496361 2.872286 1.484483 2.529944 0.000000 5.112486 3.742317 7.109423 6.535230 9.513658 5.048464 11.096657 5.165531 2.900538 2.518103 2.507813 1.519945 1.427368 0.000000 1.373157 5.250905 2.807494 4.868479 5.300254 7.766279 7.946828 8.485799 1.422811 2.552335 2.463985 3.745138 3.807253 4.311418 0.000000 2.446608 5.220692 2.387773 3.686743 4.386272 7.768882 6.523189 8.800937 2.488761 3.877490 2.870621 4.891643 4.354501 5.184087 1.438098 0.000000 3.724465 4.204618 3.697626 2.411371 5.231078 6.640165 6.195976 7.914430 2.845007 4.357591 2.466631 5.052749 3.840596 4.944506 2.458516 1.425606 0.000000 4.201707 2.958650 4.851081 2.844991 6.613737 5.333442 7.359807 6.566602 2.459159 3.843284 1.428154 4.219077 2.555385 3.787006 2.828934 2.463379 1.407486 0.000000 6.152507 1.396531 7.570606 5.297533 9.594515 2.970007 10.183200 3.587850 3.784563 4.229546 2.563446 3.832047 1.429550 2.447269 4.985480 5.285686 4.479670 3.098069 0.000000 6.473131 4.192881 8.514942 7.586505 10.913858 4.736220 12.312762 4.437628 4.297598 3.754582 3.803978 2.554828 2.458386 1.407609 5.713771 6.567328 6.226299 4.969988 2.807042 0.000000 7.489575 3.700502 9.351769 7.622382 11.615367 3.566933 12.523957 3.078831 5.176117 4.901982 4.360128 3.865905 2.876910 2.469116 6.575123 7.229234 6.646046 5.278416 2.464326 1.415698 0.000000 7.343525 2.390324 8.922546 6.559551 11.001182 2.405397 11.505626 2.452807 4.959680 5.086427 3.862735 4.359697 2.486299 2.840243 6.258833 6.666325 5.880085 4.484145 1.422688 2.440161 1.424838 0.000000 2.870982 6.567604 1.300334 4.226432 2.916696 9.130013 5.727382 10.218119 3.825799 5.065029 4.343179 6.183418 5.826618 6.614568 2.514162 1.472878 2.537768 3.823741 6.734614 8.009118 8.700653 8.126301 0.000000 4.967741 4.852518 4.253685 1.271995 5.000549 7.072273 4.862500 8.616787 4.332141 5.843843 3.819367 6.474696 5.052217 6.254059 3.827625 2.522893 1.487544 2.497465 5.419642 7.456374 7.710261 6.784266 2.954534 0.000000 4.344252 7.010661 2.432313 3.717676 2.435081 9.466907 4.254462 10.783280 5.027161 6.383270 5.236044 7.393121 6.695194 7.649433 3.851732 2.538579 2.947269 4.354739 7.403662 9.006936 9.549143 8.814606 1.474459 2.567143 0.000000 5.177369 6.291485 3.717699 2.416745 3.724129 8.565138 3.680299 10.079205 5.217655 6.695271 5.027755 7.509463 6.377767 7.496945 4.338726 2.901036 2.561195 3.849774 6.855354 8.770339 9.123531 8.241613 2.519013 1.505576 1.437614 0.000000 8.920137 4.954041 10.848279 9.001362 13.129603 4.057593 13.946954 3.003339 6.649920 6.235592 5.875244 5.090721 4.392924 3.847334 8.060032 8.743333 8.146113 6.767217 3.867308 2.538485 1.516582 2.569170 10.214249 9.168184 11.058509 10.601500 0.000000 5.294663 8.400339 2.953902 4.865796 1.389875 10.849710 3.747601 12.184347 6.339708 7.619350 6.647971 8.691290 8.115064 9.035192 5.067934 3.874337 4.378763 5.786046 8.829954 10.405668 10.975259 10.243177 2.555762 3.850034 1.432456 2.449074 12.486053 0.000000 6.564311 7.130553 4.913502 2.789089 4.225977 9.195326 2.388475 10.866981 6.576989 8.068358 6.260728 8.819652 7.528042 8.711271 5.742005 4.304418 3.821746 4.973130 7.843787 9.928919 10.166634 9.187891 3.820473 2.476816 2.485589 1.404691 11.607420 2.836131 0.000000 8.658937 2.796149 10.068196 7.055883 11.982504 1.397913 11.994812 1.255249 6.290539 6.524848 5.093937 5.853720 3.852663 4.334568 7.514121 7.757110 6.813751 5.446355 2.532788 3.810510 2.523356 1.494501 9.178984 7.498257 9.711736 8.980611 2.960044 11.122310 9.772473 0.000000 7.201387 8.485430 5.170546 4.200090 3.718645 10.600912 1.394542 12.241563 7.601664 9.049554 7.459346 9.905246 8.792216 9.924825 6.594327 5.184171 4.992940 6.247108 9.182769 11.187999 11.493846 10.546428 4.335009 3.784505 2.861185 2.432634 12.951971 2.451641 1.411027 11.158843 0.000000 6.663743 9.047804 4.368340 5.056726 2.429538 11.355186 2.465423 12.846664 7.503784 8.856962 7.627308 9.851963 9.051441 10.071165 6.316389 5.015333 5.218332 6.589090 9.620887 11.404838 11.861304 11.022527 3.846893 4.320307 2.478475 2.816078 13.355625 1.417130 2.448411 11.773689 1.411435 0.000000 2.403244 6.138621 4.867069 7.166095 7.522225 8.234936 10.552235 8.406566 2.151242 1.102164 3.420884 2.205687 3.926488 3.486885 2.642541 4.062962 4.831760 4.580115 5.310402 4.654487 5.891909 6.159399 5.013411 6.291775 6.423335 6.944901 7.165891 7.537237 8.341629 7.611024 9.197346 8.848241 0.000000 3.322285 5.085046 5.647011 7.068243 8.241316 7.218845 10.860935 7.078688 2.160354 1.109989 3.011323 2.183249 3.134188 2.802739 3.128801 4.419309 4.883287 4.327952 4.291426 3.839174 4.880671 5.061513 5.573819 6.353872 6.889613 7.208042 6.149774 8.105418 8.572141 6.428927 9.548282 9.346318 1.775739 0.000000 4.865817 5.823098 7.229821 8.105572 9.830417 7.150902 12.229035 6.973003 3.464581 2.192207 3.924348 1.104365 3.425018 2.164928 4.635751 5.879280 6.128417 5.304484 4.583066 2.668933 4.071842 4.853089 7.111496 7.564534 8.381387 8.568933 5.056196 9.642340 9.894898 6.318964 10.954227 10.844944 2.562888 2.505980 0.000000 4.273908 5.441641 6.328522 6.880495 8.786381 6.848761 10.915474 7.252500 2.778057 2.176614 3.116149 1.109858 2.996503 2.166249 3.815906 4.846793 5.000905 4.267223 4.309982 3.130852 4.397739 4.868280 6.069493 6.347996 7.225639 7.336001 5.583597 8.494129 8.614317 6.342972 9.675626 9.626001 2.509926 3.092455 1.778957 0.000000 5.291002 2.516889 5.795380 2.470812 7.317095 4.579461 7.364964 6.107021 3.463482 4.738679 2.214237 4.861448 2.832277 4.152074 3.918956 3.429955 2.138879 1.096181 2.907724 5.127820 5.171652 4.196062 4.673753 2.650043 4.944979 4.144369 6.582877 6.344555 5.033419 4.934858 6.400166 6.958657 5.545278 5.194237 5.929886 4.867302 0.000000 6.903145 5.286169 9.089902 8.568913 11.570983 5.665582 13.216313 5.158780 4.930466 4.099925 4.670625 2.756119 3.445749 2.164157 6.316679 7.300821 7.095848 5.906847 3.902468 1.095719 2.168759 3.431496 8.701267 8.375849 9.780570 9.638849 2.724108 11.151903 10.834697 4.688191 12.060197 12.206601 4.826761 4.175787 2.436474 3.269278 6.131223 0.000000 9.592408 5.194873 11.395147 9.081366 13.576006 3.722298 14.060479 2.996766 7.267837 6.997773 6.358313 5.798104 4.904756 4.512557 8.647756 9.208057 8.481776 7.083273 4.230511 3.294775 2.180200 2.882112 10.676816 9.379801 11.418643 10.848376 1.106010 12.849880 11.765899 2.913562 13.138525 13.637615 7.933512 7.020571 5.857612 6.137198 6.743586 3.530310 0.000000 9.065039 5.837741 11.134085 9.717962 13.512196 5.114951 14.610333 4.074951 6.912845 6.283600 6.321574 5.018327 4.876638 4.026300 8.331565 9.145853 8.679855 7.341999 4.631824 2.620122 2.167601 3.475736 10.600709 9.789779 11.538173 11.182438 1.102347 12.952594 12.249812 4.047889 13.565776 13.890122 7.105480 6.220223 4.766272 5.473479 7.265714 2.339104 1.787633 0.000000 9.410594 5.141985 11.337367 9.459658 13.608976 4.195969 14.396256 2.540178 7.161179 6.742232 6.389146 5.757804 4.917553 4.494068 8.561921 9.240486 8.640232 7.267436 4.231613 3.259124 2.172447 2.900454 10.705472 9.645979 11.542463 11.077839 1.103656 12.965311 12.069270 2.939038 13.414003 13.826909 7.702491 6.486363 5.688246 6.387232 7.081029 3.468375 1.768684 1.795753 0.000000 1.048215 7.123995 1.534300 6.061264 4.175089 9.697305 7.930068 10.372974 3.250007 3.880304 4.407838 5.208519 5.720858 6.066507 1.943999 2.413122 3.829671 4.618856 6.914181 7.447885 8.415493 8.173593 2.253432 4.838852 3.690702 4.740675 9.870897 4.451882 6.070917 9.435557 6.536013 5.854256 3.428015 4.333239 5.896343 5.193038 5.680080 7.914154 10.506543 10.054383 10.359893 0.000000 7.283744 6.882588 5.857208 2.426212 5.318538 8.710242 2.616246 10.508685 6.969323 8.480112 6.434752 9.095594 7.565476 8.817353 6.319983 4.907110 4.128353 5.052693 7.699913 9.944446 10.040611 8.976932 4.682982 2.649098 3.468186 2.164362 11.427288 3.928676 1.092597 9.418038 2.183042 3.442894 8.866107 8.975958 10.191292 8.893134 4.874204 10.896126 11.496354 12.133530 11.875201 6.899741 0.000000 5.816006 0.992657 6.659651 3.825982 8.338581 3.746181 8.548951 4.757029 3.791841 4.778512 2.541500 4.964384 2.543894 3.936912 4.534563 4.370556 3.355172 2.254365 1.985854 4.670966 4.429518 3.239190 5.665139 4.004234 6.080203 5.395923 5.781212 7.456697 6.276297 3.783785 7.602516 8.118225 5.769298 4.809249 5.878531 5.382619 1.974779 5.748082 6.086933 6.593100 5.996163 6.342833 6.106442 0.000000 7.454310 10.132488 5.042848 6.130114 2.662821 12.447479 2.733844 13.932073 8.482521 9.790794 8.678379 10.827202 10.115742 11.107470 7.239910 5.998682 6.292867 7.673224 10.707317 12.454400 12.938818 12.112243 4.732378 5.419376 3.469051 3.915275 14.436909 2.179793 3.445460 12.866562 2.183263 1.099198 9.711553 10.269374 11.796206 10.588471 8.057470 13.235918 14.728986 14.957604 14.906499 6.570341 4.354416 9.196010 0.000000 6.108937 10.195915 3.619062 6.839553 0.992085 12.723688 4.845573 13.945613 7.677450 8.768534 8.234308 9.955791 9.718181 10.503414 6.290580 5.367236 6.154932 7.549851 10.548047 11.902994 12.594428 11.958767 3.901640 5.797731 3.272153 4.423002 14.109135 1.974193 4.667726 12.911866 3.872725 2.467499 8.477570 9.213705 10.806659 9.752916 8.209233 12.560556 14.543102 14.499229 14.585622 5.102392 5.744152 9.241154 2.264295 0.000000 9.927032 3.553418 10.985193 7.031725 12.586277 0.996445 11.812705 2.377277 7.602808 8.103022 6.256902 7.495991 5.270852 5.997666 8.666578 8.614743 7.447718 6.187952 3.886704 5.610603 4.355225 3.261926 9.943294 7.772082 10.206790 9.242919 4.611087 11.563654 9.779344 1.959668 11.177420 11.997662 9.181589 8.098540 8.080584 7.836395 5.389188 6.498064 4.181423 5.690924 4.579390 10.584854 9.222321 4.460190 13.080130 13.456809 0.000000 9.076285 10.300555 6.884066 5.933489 4.895897 12.284600 0.989823 14.004289 9.589206 11.028962 9.438552 11.887363 10.749753 11.900072 8.552273 7.156737 6.973928 8.197203 11.074481 13.147438 13.408252 12.414956 6.209318 5.709550 4.745740 4.418194 14.846858 3.955460 3.241670 12.936389 1.990981 2.549094 11.142512 11.520300 12.935414 11.628869 8.267860 14.028988 14.985355 15.488516 15.298321 8.334246 3.592006 9.439207 2.392591 4.646701 12.787539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H16O8</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="-1.232066"
                                 y3="3.476534"
                                 z3="0.42071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.611771"
                                 y3="-1.756753"
                                 z3="0.902836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.552828"
                                 y3="2.556202"
                                 z3="0.417688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.630104"
                                 y3="-2.536319"
                                 z3="-0.531976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.036734"
                                 y3="1.59197"
                                 z3="0.431903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.740454"
                                 y3="-3.257741"
                                 z3="-0.146819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.573687"
                                 y3="-3.202552"
                                 z3="-0.392244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.365184"
                                 y3="-2.285135"
                                 z3="1.18475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.629381"
                                 y3="1.993883"
                                 z3="0.121902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.584379"
                                 y3="3.168252"
                                 z3="0.167181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.14467"
                                 y3="0.678516"
                                 z3="-0.059613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.745607"
                                 y3="2.927823"
                                 z3="-0.825974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.61772"
                                 y3="0.503186"
                                 z3="-0.115059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.427986"
                                 y3="1.601912"
                                 z3="-0.531772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.775395"
                                 y3="2.197139"
                                 z3="0.220309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.69061"
                                 y3="1.093053"
                                 z3="0.113057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.156814"
                                 y3="-0.205886"
                                 z3="-0.132244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.232898"
                                 y3="-0.40797"
                                 z3="-0.226481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.276902"
                                 y3="-0.706614"
                                 z3="0.266355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.822835"
                                 y3="1.451359"
                                 z3="-0.646183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.471389"
                                 y3="0.227344"
                                 z3="-0.35401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.681287"
                                 y3="-0.866217"
                                 z3="0.104276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.138971"
                                 y3="1.340108"
                                 z3="0.21593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.072295"
                                 y3="-1.365876"
                                 z3="-0.302845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.068074"
                                 y3="0.203886"
                                 z3="0.075229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.551611"
                                 y3="-1.112539"
                                 z3="-0.183668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.973805"
                                 y3="0.108903"
                                 z3="-0.523526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.490413"
                                 y3="0.339522"
                                 z3="0.17762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.39484"
                                 y3="-2.225742"
                                 z3="-0.335001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.344535"
                                 y3="-2.155827"
                                 z3="0.465581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.792114"
                                 y3="-2.058899"
                                 z3="-0.231151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.340648"
                                 y3="-0.783901"
                                 z3="0.025052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.038586"
                                 y3="4.097753"
                                 z3="-0.062827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.993425"
                                 y3="3.282225"
                                 z3="1.192738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.477477"
                                 y3="3.753023"
                                 z3="-0.7709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.340442"
                                 y3="2.923936"
                                 z3="-1.859226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.568136"
                                 y3="-1.408225"
                                 z3="-0.524333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.426294"
                                 y3="2.304918"
                                 z3="-0.974629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.240525"
                                 y3="-0.714203"
                                 z3="-1.212449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.395718"
                                 y3="1.043743"
                                 z3="-0.927547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.464128"
                                 y3="-0.120016"
                                 z3="0.438365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.276906"
                                 y3="3.406849"
                                 z3="0.46769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.961155"
                                 y3="-3.20915"
                                 z3="-0.531458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.67142"
                                 y3="-1.515519"
                                 z3="1.109988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.429105"
                                 y3="-0.654465"
                                 z3="0.107174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.026399"
                                 y3="1.542292"
                                 z3="0.480159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.192398"
                                 y3="-4.08717"
                                 z3="0.170509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.540555"
                                 y3="-3.008152"
                                 z3="-0.307831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25199999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2847049 0.0668347 0.0552464</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= 25200 NPrTT= 132048 LenC2= 19179 LenP2D= 58765.</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= 352 RedAO= T EigKep= 1.25D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 329 329 329 329 329 MxSgAt= 48 MxSgA2= 48.</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">-1523.57675333954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.73712860074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160375261196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.82235502359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085226422859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.06023024473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.762124778862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.07163252785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.011402283116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.11698170011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045349172264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12471765012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007735950011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12680033898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002082688855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12686982590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069486927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12688866584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018839932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12689125467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002588831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12688283399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008420682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12687540859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007425391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12694711488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071706282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701981212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072697248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701836551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001446612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701987787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001512359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701992750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701992849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701992871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701992868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.12701992859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000091</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">-1524.12701993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.517154973696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.600170227815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.540049424286e+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">IVT=      395158 IEndB=      395158 NGot=   939524096 MDV=   939269835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269835 LenY=   939145490</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">Fock matrices will be formed incrementally for  20 cycles.</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523260 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 2.14D+03 2.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 5.85D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 2.43D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 2.87D-03 4.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 5.39D-07 6.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 6.52D-11 4.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 2.11D-14 1.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 737 with 147 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 359.25 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">596.870 24.330 344.717 -6.016 5.253 136.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1061.475 20.036 901.213 -8.640 41.335 246.215</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">PT10737.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:04:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.82898 -18.82414 -18.80170 -18.79901 -18.78353 -18.77191 -18.76754 -18.76098 -10.03534 -10.01377 -10.01038 -10.00893 -10.00533 -9.98905 -9.98725 -9.95222 -9.94868 -9.94846 -9.94707 -9.94090 -9.93819 -9.93499 -9.93447 -9.93052 -9.92976 -9.92918 -9.92651 -9.92606 -9.91263 -9.90947 -9.90675 -9.89126 -1.01054 -1.01005 -1.00796 -0.98464 -0.98242 -0.96185 -0.94948 -0.92814 -0.82165 -0.81479 -0.79529 -0.76437 -0.73638 -0.71966 -0.71598 -0.71000 -0.69496 -0.67999 -0.64333 -0.63952 -0.61769 -0.61317 -0.59217 -0.58212 -0.56586 -0.56019 -0.55360 -0.53816 -0.52053 -0.51802 -0.50480 -0.48783 -0.48225 -0.46610 -0.46353 -0.45439 -0.44487 -0.43868 -0.43183 -0.42123 -0.41716 -0.41079 -0.40760 -0.39968 -0.39274 -0.39110 -0.38543 -0.38324 -0.37905 -0.37299 -0.37193 -0.36997 -0.36645 -0.36229 -0.35840 -0.35572 -0.35181 -0.34903 -0.34460 -0.33718 -0.33241 -0.33115 -0.32745 -0.32620 -0.31219 -0.31158 -0.30278 -0.29537 -0.29267 -0.28408 -0.26615 -0.26125 -0.24735 -0.23262 -0.22842 -0.22783 -0.21828 -0.21559 -0.21311 -0.20281</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.14452 -0.09816 -0.07757 -0.06825 -0.05649 -0.02919 -0.02037 -0.00422 -0.00085 0.00792 0.01113 0.04885 0.05331 0.05703 0.07232 0.08378 0.09182 0.09809 0.10048 0.10552 0.11446 0.12247 0.12990 0.13911 0.14146 0.14438 0.14826 0.15110 0.15411 0.15743 0.16016 0.16442 0.16512 0.17126 0.17453 0.17606 0.18031 0.19235 0.19292 0.19635 0.20132 0.20844 0.21617 0.21848 0.22874 0.23132 0.23456 0.23800 0.24225 0.24439 0.25414 0.25701 0.26071 0.26549 0.26709 0.27234 0.27823 0.27884 0.28152 0.28394 0.28976 0.29642 0.30241 0.30993 0.31419 0.32119 0.32325 0.32498 0.33020 0.33375 0.33549 0.34088 0.34186 0.34310 0.34832 0.35222 0.36041 0.36395 0.36650 0.36941 0.36959 0.37216 0.37640 0.38070 0.38706 0.39198 0.39794 0.40259 0.40781 0.41174 0.41627 0.42219 0.43315 0.43565 0.43782 0.44951 0.45284 0.45630 0.46209 0.46876 0.47543 0.48050 0.48736 0.49355 0.49673 0.50235 0.51458 0.51788 0.52319 0.53263 0.53969 0.54073 0.55315 0.55914 0.56233 0.57194 0.58211 0.58964 0.59755 0.60108 0.60414 0.61047 0.61908 0.62056 0.62681 0.63997 0.64864 0.66253 0.66477 0.66960 0.67195 0.68353 0.70688 0.71189 0.71278 0.71665 0.73445 0.74916 0.75705 0.75798 0.76998 0.77844 0.78984 0.80891 0.81417 0.81983 0.82861 0.83084 0.83426 0.84669 0.85629 0.87067 0.87495 0.88537 0.88902 0.89830 0.90871 0.91799 0.93585 0.94326 0.95269 0.96363 0.96659 0.98170 0.98932 1.00074 1.00813 1.01925 1.03121 1.04042 1.05655 1.07294 1.07607 1.08326 1.09781 1.10681 1.11056 1.11640 1.12184 1.13604 1.15265 1.16101 1.16758 1.17442 1.17893 1.19716 1.20658 1.21873 1.24142 1.24344 1.25262 1.26390 1.28200 1.29448 1.32402 1.33430 1.37345 1.38123 1.41423 1.44941 1.57204 1.64036 1.68233 1.71366 1.71933 1.72392 1.73422 1.78011 22.22405 22.38172 22.43927 22.48617 22.51159 22.53815 22.56433 22.58655 22.60049 22.60603 22.62016 22.63257 22.64999 22.67136 22.67631 22.68819 22.71198 22.71731 22.73495 22.74081 22.75747 22.76958 22.80907 22.81601 41.45202 41.47459 41.49875 41.52066 41.52557 41.54789 41.55101 41.55927</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O C C C C C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.393216 -0.392985 -0.296174 -0.182941 -0.370693 -0.389458 -0.407462 -0.242322 0.201641 -0.595541 0.299870 -0.631561 0.043944 0.468476 -0.075822 0.020037 0.318628 -0.723720 0.023040 -0.752049 0.400088 0.066352 0.039392 -0.308030 0.168001 0.352178 -0.823701 0.217319 -0.574340 0.051182 0.350160 -0.602523 0.284289 0.236775 0.242088 0.235742 0.343112 0.248972 0.234634 0.225194 0.271522 0.388952 0.322214 0.380629 0.222375 0.362633 0.378339 0.364760</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.004264 -0.012355 -0.296174 -0.182941 -0.008060 -0.011120 -0.042702 -0.242322 0.201641 -0.074477 0.299870 -0.153731 0.043944 0.468476 -0.075822 0.020037 0.318628 -0.380608 0.023040 -0.503078 0.400088 0.066352 0.039392 -0.308030 0.168001 0.352178 -0.092351 0.217319 -0.252126 0.051182 0.350160 -0.380148</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">-2.60761407e+00 4.62297298e-01 -3.82663659e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.96869514e+02 2.43303951e+01 3.44716948e+02 -6.01611307e+00 5.25279915e+00 1.36158065e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                        z3="0.293124"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.88301"
                        y3="1.437415"
                        z3="-0.551076"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.522772"
                        y3="0.202141"
                        z3="-0.288393"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.723646"
                        y3="-0.898817"
                        z3="0.135224"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.084474"
                        y3="1.349409"
                        z3="0.259742"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.030025"
                        y3="-1.347688"
                        z3="-0.325986"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.019139"
                        y3="0.222886"
                        z3="0.082607"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.508584"
                        y3="-1.089024"
                        z3="-0.208874"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.025509"
                        y3="0.079553"
                        z3="-0.452018"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.441289"
                        y3="0.364017"
                        z3="0.180083"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.357181"
                        y3="-2.192751"
                        z3="-0.395493"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.377302"
                        y3="-2.201624"
                        z3="0.465317"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.754099"
                        y3="-2.020612"
                        z3="-0.29556"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.296943"
                        y3="-0.749852"
                        z3="-0.008091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.110345"
                        y3="4.089102"
                        z3="0.081226"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.052755"
                        y3="3.234203"
                        z3="1.319878"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.551563"
                        y3="3.749454"
                        z3="-0.621262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.416575"
                        y3="2.956897"
                        z3="-1.738555"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61144"
                        y3="-1.399465"
                        z3="-0.532643"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.493332"
                        y3="2.29603"
                        z3="-0.852553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.291793"
                        y3="-0.72609"
                        z3="-1.161448"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.455221"
                        y3="1.022533"
                        z3="-0.827923"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.50857"
                        y3="-0.178269"
                        z3="0.506228"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.212238"
                        y3="3.403469"
                        z3="0.572789"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.927893"
                        y3="-3.172984"
                        z3="-0.616002"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.703978"
                        y3="-1.557557"
                        z3="1.10477"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.385132"
                        y3="-0.616323"
                        z3="0.070965"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.972247"
                        y3="1.5671"
                        z3="0.50596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.216006"
                        y3="-4.123318"
                        z3="0.11693"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.507404"
                        y3="-2.95718"
                        z3="-0.408547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25199999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29,31H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,12,10,20,29,32,18,21,14,31,9,11,26,17,28,22,13,25,16,24,15,19,23,30,7,5,4,1,2,3,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,30.1,32.1/rA:48OOO1O1OOOO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s1s9;s15;s16;s11s17;s2s13;s14;s20;s19s21;s3s16;s4s17;s23;s24s25;s21;s5s25;s26;s6s8s22;s7s29;s28s31;s10;s10;s12;s12;s18;s20;s27;s27;s27;s1;s29;s2;s32;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
