<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173801</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="2.5900"
                        y3="-1.2970"
                        z3="0.0572"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.6857"
                        y3="1.2607"
                        z3="-0.4885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4716"
                        y3="-2.0018"
                        z3="2.2454"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5183"
                        y3="-1.8823"
                        z3="-1.1187"/>
                  <atom elementType="O" id="a5" x3="2.6475" y3="2.7962" z3="1.2261"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.8644"
                        y3="-2.2995"
                        z3="-2.6880"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.6006"
                        y3="-1.4064"
                        z3="0.8746"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.9255"
                        y3="1.8203"
                        z3="-1.6280"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.4053"
                        y3="2.2885"
                        z3="0.5440"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.6035"
                        y3="-0.2224"
                        z3="-0.8220"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0108"
                        y3="-1.2918"
                        z3="0.1198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.1033"
                        y3="1.1778"
                        z3="-0.4031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.1392"
                        y3="-0.2833"
                        z3="-0.7329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1824"
                        y3="-0.5097"
                        z3="-2.2757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9432"
                        y3="-1.6738"
                        z3="1.1944"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4718"
                        y3="-1.6387"
                        z3="0.9988"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0833"
                        y3="2.1106"
                        z3="0.3877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4081"
                        y3="-1.8362"
                        z3="-0.3910"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.0336"
                        y3="-1.8801"
                        z3="-0.2654"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.2271"
                        y3="-1.5687"
                        z3="0.6755"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.3393"
                        y3="-1.3646"
                        z3="2.0980"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.6107"
                        y3="2.1044"
                        z3="0.1978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.7272"
                        y3="-1.3269"
                        z3="1.9398"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.2327"
                        y3="-2.0414"
                        z3="-1.5606"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.5981"
                        y3="-1.5955"
                        z3="0.2171"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.2030"
                        y3="2.3517"
                        z3="1.2843"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.1018"
                        y3="1.8500"
                        z3="-1.0592"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.5864"
                        y3="2.3444"
                        z3="1.1061"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.2817"
                        y3="1.8428"
                        z3="-1.2376"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.1258"
                        y3="2.0900"
                        z3="-0.1549"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.5677"
                        y3="2.0829"
                        z3="-0.3409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3613"
                        y3="-2.2891"
                        z3="-0.1726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3635"
                        y3="-1.0998"
                        z3="1.1413"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4546"
                        y3="1.3888"
                        z3="0.6150"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5247"
                        y3="1.9423"
                        z3="-1.0669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.4840"
                        y3="-0.0849"
                        z3="0.2880"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.6017"
                        y3="0.4611"
                        z3="-1.3905"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.5155"
                        y3="-1.2694"
                        z3="-1.0272"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0943"
                        y3="-0.4904"
                        z3="-2.4003"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.5328"
                        y3="-1.4968"
                        z3="-2.5981"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.6063"
                        y3="0.2331"
                        z3="-2.9610"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.5897"
                        y3="-2.1044"
                        z3="-1.1230"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.0856"
                        y3="-1.1734"
                        z3="3.0795"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.3769"
                        y3="-1.1130"
                        z3="2.7806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.2052"
                        y3="2.5456"
                        z3="2.2716"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.7376"
                        y3="1.6653"
                        z3="-1.9198"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.2270"
                        y3="2.5367"
                        z3="1.9628"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.6592"
                        y3="1.6407"
                        z3="-2.2360"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.8999"
                        y3="1.8167"
                        z3="-1.7423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C 22 H 18 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</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/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/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-27766.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=000173801.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000173801</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 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 1 1 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="49">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 15 12 17 15 24 25 17 24 25 31 49 31 11 12 13 14 32 33 34 35 36 37 38 39 40 41 16 19 21 22 19 20 24 42 23 25 23 43 26 27 44 28 45 29 46 30 47 30 48 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4222 1.3615 1.4226 1.3612 1.2212 1.3687 1.3686 1.2212 1.2138 1.2137 1.3615 0.9811 1.2357 1.5433 1.5447 1.5395 1.5405 1.0968 1.0976 1.0975 1.0967 1.0957 1.0957 1.0957 1.0954 1.0959 1.0959 1.4848 1.3827 1.3933 1.4848 1.3809 1.371 1.4457 1.0836 1.3809 1.4459 1.3974 1.0865 1.3798 1.3798 1.0839 1.3948 1.0858 1.395 1.0858 1.3949 1.0869 1.3949 1.0863 1.4539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">11 12 24 31 11 11 11 12 12 13 1 1 1 10 10 32 2 2 2 10 10 34 10 10 10 36 36 37 10 10 10 39 39 40 1 1 3 15 15 19 2 2 5 19 19 20 16 16 18 18 18 23 16 16 23 17 17 26 20 20 21 4 4 6 4 4 7 22 22 28 22 22 29 26 26 30 27 27 30 28 28 29 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 4 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">15 17 25 49 12 13 14 13 14 14 10 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 16 16 19 21 21 5 22 22 20 24 24 18 42 42 23 25 25 23 43 43 26 27 27 21 44 44 6 18 18 7 20 20 28 45 45 29 46 46 30 47 47 30 48 48 29 31 31 9 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">116.0313 116.0231 113.2197 111.8303 109.7697 108.6849 109.9774 110.0703 109.6597 108.6581 111.0594 107.7098 111.2617 110.1601 108.8633 107.727 111.052 111.3129 107.8153 108.795 110.0792 107.7272 111.1422 111.0675 111.2623 107.6599 107.7671 107.7741 112.061 110.9886 110.974 107.458 107.5267 107.6286 125.9891 110.7459 123.265 118.5903 118.5306 122.879 126.0147 110.7305 123.2549 122.0076 129.5536 108.4388 116.1945 123.3304 120.4716 122.0135 108.4329 129.5536 119.616 121.3088 119.0745 118.9097 118.8871 122.2032 117.2894 121.8567 120.8537 127.5608 104.9544 127.4848 127.5586 104.9542 127.4871 118.905 121.7566 119.3376 118.8984 122.5109 118.5872 119.9974 118.8773 121.1251 119.9976 117.5893 122.4131 119.9984 120.0034 119.9982 122.0703 112.4904 125.4393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">15 15 15 11 11 17 17 17 12 12 25 25 24 24 49 49 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 1 1 3 3 15 15 21 21 15 15 19 19 2 2 5 5 20 20 24 24 19 19 24 24 19 19 20 20 18 18 25 25 18 18 23 23 16 16 43 43 17 17 27 27 17 17 26 26 22 22 45 45 22 22 46 46 26 26 47 47 27 27 48 48 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 4 4 4 4 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">11 11 11 15 15 12 12 12 17 17 24 24 25 25 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">10 32 33 3 16 10 34 35 5 22 6 18 7 20 9 30 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 21 19 21 18 42 18 42 23 43 23 43 26 27 26 27 16 42 16 42 23 25 23 25 4 6 4 6 21 44 21 44 4 7 4 7 20 44 20 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 31 29 31 28 31 28 31 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-150.0065 89.2868 -28.5678 0.0099 -179.9403 149.9875 28.6059 -89.3425 0.0179 -179.9394 179.9596 0.0119 -179.9305 -0.012 -0.1279 179.9263 60.6997 179.949 -62.1335 -178.8688 -59.6194 58.2981 -60.0343 59.2151 177.1326 -60.8958 61.9503 179.7805 179.5163 -57.6375 60.1926 60.0299 -177.1239 -59.2937 -60.2951 179.8684 59.8074 59.9503 -59.8862 -179.9473 -179.9555 60.208 -59.853 60.5549 -59.5897 -179.223 -60.2452 179.6102 59.9769 179.4059 59.2613 -60.372 29.9839 -150.0538 -149.9679 29.9944 179.9556 0.6368 -0.005 -179.3238 -179.9558 0.3682 0.0048 -179.6712 149.9468 -29.9816 -30.0118 150.0598 0.0006 179.3403 -179.9917 -0.652 0.004 -179.9939 179.9977 -0.0002 179.9864 0.0386 -0.0068 -179.9545 -0.0041 179.8295 179.9933 -0.1731 0.007 179.9257 -179.9907 -0.072 -0.0001 -179.8355 179.6832 -0.1522 -179.9304 -0.2738 -0.0045 179.6521 179.9368 -0.7469 0.0109 179.3272 -0.0039 179.8426 -179.6689 0.1776 -0.009 179.9679 -179.3524 0.6245 0.0055 -179.9749 -179.8374 0.1822 0.001 179.9814 -179.9748 0.0056 179.9389 -0.0046 -0.0414 -179.985</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">266</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 24753 NPrTT= 128976 LenC2= 20922 LenP2D= 64354.</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= 346 RedAO= T EigKep= 4.16D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 38 out of a maximum of 266</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="141">0.00180 0.00239 0.00258 0.00454 0.00534 0.00595 0.00679 0.00732 0.01334 0.01755 0.01788 0.01888 0.01898 0.01941 0.02036 0.02115 0.02123 0.02150 0.02154 0.02168 0.02199 0.02204 0.02214 0.02225 0.02273 0.02282 0.02313 0.02341 0.02375 0.02907 0.03497 0.04430 0.04524 0.04903 0.04978 0.05094 0.05282 0.05358 0.05431 0.05518 0.05526 0.05538 0.05827 0.06067 0.06436 0.07348 0.11279 0.11640 0.12014 0.14093 0.14460 0.15109 0.15365 0.15890 0.15953 0.15969 0.15979 0.15994 0.16001 0.16002 0.16008 0.16014 0.16044 0.16062 0.16217 0.16422 0.17039 0.21989 0.22467 0.22901 0.23505 0.23787 0.23960 0.24269 0.24643 0.24648 0.24944 0.24975 0.24996 0.25024 0.25043 0.25145 0.25350 0.25579 0.25977 0.26503 0.27538 0.27832 0.28648 0.29984 0.30294 0.33125 0.33748 0.33901 0.34019 0.34061 0.34094 0.34142 0.34155 0.34180 0.34194 0.34336 0.34465 0.34764 0.35187 0.35203 0.35246 0.35315 0.35343 0.35439 0.35588 0.35662 0.36395 0.38036 0.38880 0.40139 0.42071 0.42618 0.43204 0.43428 0.43911 0.45184 0.46321 0.46560 0.47199 0.48167 0.48293 0.48574 0.48710 0.49022 0.50106 0.51260 0.52384 0.53421 0.54541 0.87966 0.92935 0.94356 0.97517 0.98080 1.16868</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.55901531D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096560 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">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 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 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</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">0.000073 0.000013 0.004210 0.000966</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">-8.705372e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 15 12 17 15 24 25 17 24 25 31 49 31 11 12 13 14 32 33 34 35 36 37 38 39 40 41 16 19 21 22 19 20 24 42 23 25 23 43 26 27 44 28 45 29 46 30 47 30 48 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4936 1.389 1.4881 1.3982 1.2544 1.4582 1.4595 1.2568 1.2347 1.2341 1.3992 0.9945 1.2546 1.5449 1.5511 1.5564 1.5479 1.1059 1.1048 1.1053 1.1032 1.1064 1.1052 1.1047 1.1021 1.1055 1.1057 1.5001 1.4203 1.4229 1.493 1.4017 1.414 1.4889 1.0921 1.4055 1.4901 1.4134 1.0948 1.4203 1.4192 1.0937 1.4054 1.0945 1.4081 1.0929 1.4201 1.0946 1.4192 1.0928 1.4915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">11 12 24 31 11 11 11 12 12 13 1 1 1 10 10 32 2 2 2 10 10 34 10 10 10 36 36 37 10 10 10 39 39 40 1 1 3 15 15 19 2 2 5 19 19 20 16 16 18 18 18 23 16 16 23 17 17 26 20 20 21 4 4 6 4 4 7 22 22 28 22 22 29 26 26 30 27 27 30 28 28 29 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 4 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">15 17 25 49 12 13 14 13 14 14 10 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 16 16 19 21 21 5 22 22 20 24 24 18 42 42 23 25 25 23 43 43 26 27 27 21 44 44 6 18 18 7 20 20 28 45 45 29 46 46 30 47 47 30 48 48 29 31 31 9 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">116.0482 116.6357 108.925 109.3925 112.0036 106.3215 111.228 106.1091 110.8126 110.1361 109.4066 107.6114 107.8861 110.8671 111.9413 108.9882 113.1899 108.5354 104.0102 110.7398 109.8355 110.3265 111.8496 110.6951 110.4311 107.9473 108.1298 107.6402 111.0345 110.8389 110.3357 108.2425 108.3294 107.9568 123.8269 111.5704 124.6011 121.5987 117.4871 120.9123 123.221 112.0931 124.6858 121.7106 129.4547 108.8343 117.3188 120.7596 121.9216 121.4635 108.7729 129.7635 121.1797 117.7822 121.0381 117.7545 122.1642 120.0677 117.4144 121.0135 121.5721 121.76 106.7589 131.4807 121.8626 106.7065 131.4308 119.988 118.699 121.3123 120.0026 119.3972 120.5991 119.9123 121.3677 118.7192 119.818 120.767 119.4087 120.2053 117.9577 121.835 122.1593 112.3588 125.4806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">15 15 15 11 11 17 17 17 12 12 25 25 24 24 49 49 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 1 1 3 3 15 15 21 21 15 15 19 19 2 2 5 5 20 20 24 24 19 19 24 24 19 19 20 20 18 18 25 25 18 18 23 23 16 16 43 43 17 17 27 27 17 17 26 26 22 22 45 45 22 22 46 46 26 26 47 47 27 27 48 48 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 4 4 4 4 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">11 11 11 15 15 12 12 12 17 17 24 24 25 25 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">10 32 33 3 16 10 34 35 5 22 6 18 7 20 9 30 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 21 19 21 18 42 18 42 23 43 23 43 26 27 26 27 16 42 16 42 23 25 23 25 4 6 4 6 21 44 21 44 4 7 4 7 20 44 20 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 31 29 31 28 31 28 31 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">176.2303 55.6957 -61.766 0.2077 -179.3501 99.2996 -24.0647 -141.5336 0.935 -178.9434 179.327 -0.4824 -179.5942 0.3191 -1.671 177.9371 76.4653 -165.0062 -43.0704 -168.0568 -49.5282 72.4075 -48.1517 70.3768 -167.6875 -63.8955 58.2459 -179.65 -179.5027 -57.3613 64.7428 60.9518 -176.9068 -54.8027 -54.0912 -174.5133 66.3816 65.3102 -55.112 -174.217 -174.7027 64.8752 -54.2299 67.5459 -52.8015 -172.3316 -57.7393 -178.0867 62.3832 -174.8387 64.8139 -54.7161 4.3077 -176.1802 -175.246 4.2661 179.5685 -0.4243 0.073 -179.9198 -179.7856 0.2242 -0.27 179.7398 -179.8859 1.4516 0.2378 -178.4247 0.1293 -179.8781 -179.6019 0.3908 -0.1429 179.9421 179.6378 -0.2772 -179.7713 0.4449 0.4704 -179.3134 -0.0513 179.9959 179.844 -0.1088 -0.022 179.8798 -179.9277 -0.0259 0.253 -179.7946 -179.7572 0.1953 -178.1905 1.5327 0.5012 -179.7756 177.8467 -1.7685 -0.7857 179.5991 0.2152 179.897 -179.5006 0.1812 0.3502 -178.7287 179.9607 0.8818 -0.6514 178.8428 179.6584 -0.8473 0.3671 -179.1071 179.4586 -0.0156 -179.8329 -0.2403 -0.3473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.5900"
                                 y3="-1.2970"
                                 z3="0.0572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.6857"
                                 y3="1.2607"
                                 z3="-0.4885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4716"
                                 y3="-2.0018"
                                 z3="2.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.5183"
                                 y3="-1.8823"
                                 z3="-1.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.6475" y3="2.7962" z3="1.2261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.8644"
                                 y3="-2.2995"
                                 z3="-2.6880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.6006"
                                 y3="-1.4064"
                                 z3="0.8746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.9255"
                                 y3="1.8203"
                                 z3="-1.6280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.4053"
                                 y3="2.2885"
                                 z3="0.5440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.6035"
                                 y3="-0.2224"
                                 z3="-0.8220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.0108"
                                 y3="-1.2918"
                                 z3="0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.1033"
                                 y3="1.1778"
                                 z3="-0.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.1392"
                                 y3="-0.2833"
                                 z3="-0.7329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1824"
                                 y3="-0.5097"
                                 z3="-2.2757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9432"
                                 y3="-1.6738"
                                 z3="1.1944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4718"
                                 y3="-1.6387"
                                 z3="0.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0833"
                                 y3="2.1106"
                                 z3="0.3877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.4081"
                                 y3="-1.8362"
                                 z3="-0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.0336"
                                 y3="-1.8801"
                                 z3="-0.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.2271"
                                 y3="-1.5687"
                                 z3="0.6755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.3393"
                                 y3="-1.3646"
                                 z3="2.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.6107"
                                 y3="2.1044"
                                 z3="0.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.7272"
                                 y3="-1.3269"
                                 z3="1.9398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.2327"
                                 y3="-2.0414"
                                 z3="-1.5606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.5981"
                                 y3="-1.5955"
                                 z3="0.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.2030"
                                 y3="2.3517"
                                 z3="1.2843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.1018"
                                 y3="1.8500"
                                 z3="-1.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.5864"
                                 y3="2.3444"
                                 z3="1.1061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.2817"
                                 y3="1.8428"
                                 z3="-1.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.1258"
                                 y3="2.0900"
                                 z3="-0.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.5677"
                                 y3="2.0829"
                                 z3="-0.3409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3613"
                                 y3="-2.2891"
                                 z3="-0.1726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3635"
                                 y3="-1.0998"
                                 z3="1.1413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4546"
                                 y3="1.3888"
                                 z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5247"
                                 y3="1.9423"
                                 z3="-1.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.4840"
                                 y3="-0.0849"
                                 z3="0.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.6017"
                                 y3="0.4611"
                                 z3="-1.3905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.5155"
                                 y3="-1.2694"
                                 z3="-1.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0943"
                                 y3="-0.4904"
                                 z3="-2.4003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.5328"
                                 y3="-1.4968"
                                 z3="-2.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.6063"
                                 y3="0.2331"
                                 z3="-2.9610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.5897"
                                 y3="-2.1044"
                                 z3="-1.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.0856"
                                 y3="-1.1734"
                                 z3="3.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.3769"
                                 y3="-1.1130"
                                 z3="2.7806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.2052"
                                 y3="2.5456"
                                 z3="2.2716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.7376"
                                 y3="1.6653"
                                 z3="-1.9198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.2270"
                                 y3="2.5367"
                                 z3="1.9628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.6592"
                                 y3="1.6407"
                                 z3="-2.2360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.8999"
                                 y3="1.8167"
                                 z3="-1.7423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/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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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.1323 -187.5159 -181.7231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8425 -8.4457 -8.8160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3248 -5.0588 0.7340 -7.8425 -8.4457 -8.8160</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">167.0820 -37.8454 43.1187 -22.7859 7.3519 -94.3705 -31.8630 38.4083 -16.2287 30.9722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9581.6808 -3631.6797 -1902.1852 -155.1051 287.1781 -4.4736 -48.4624 -63.2326 -52.1359 -2326.8352 -1979.3473 -983.3427 -151.2935 -69.8044 -19.7864</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="2.583738"
                                 y3="-1.021426"
                                 z3="0.342287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.791719"
                                 y3="1.609478"
                                 z3="-0.997532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.542689"
                                 y3="-2.048794"
                                 z3="2.436438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.687047"
                                 y3="-1.885718"
                                 z3="-1.074627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.7216"
                                 y3="2.119963"
                                 z3="1.281573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.095623"
                                 y3="-0.986941"
                                 z3="-2.559784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.671216"
                                 y3="-2.848955"
                                 z3="0.837974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.081886"
                                 y3="2.425385"
                                 z3="-1.698974">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 id="a22"
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                                 id="a25"
                                 x3="-3.656975"
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                                 id="a26"
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                                 id="a27"
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                                 x3="-3.599459"
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                                 id="a48"
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                                 z3="-1.703476">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.879606 4.720721 5.541742 5.259054 4.588715 7.276398 6.972596 6.169411 4.939973 6.671199 7.396306 6.299212 2.499083 1.422936 5.422945 2.794691 2.473539 2.408808 0.000000 3.750262 2.398847 5.245145 6.050955 2.438077 4.905896 7.389466 5.041112 5.125294 4.639063 4.531384 3.776751 6.026879 5.060882 4.304321 4.214456 1.493042 4.464127 3.760409 5.407780 5.211332 0.000000 4.859948 6.872419 4.292455 3.745672 6.542694 4.868600 3.209412 6.731268 6.421239 7.325528 6.213902 7.730544 8.637666 7.292660 3.815393 2.470814 6.279838 2.459514 2.884344 1.405484 1.413401 5.757440 0.000000 5.259624 5.999630 6.268284 1.458162 6.776471 1.234720 3.545223 4.266155 5.272109 7.105646 6.716731 7.195979 8.627518 6.524707 5.155395 3.848841 5.876431 1.488933 2.614235 2.361249 4.263607 4.934514 3.702628 0.000000 6.394527 7.708618 6.572397 1.459470 7.889143 3.545481 1.234056 5.247987 5.451695 8.639005 7.880160 8.843990 10.105727 8.267851 5.767025 4.267118 7.270377 2.361300 3.700728 1.490091 3.849229 6.320942 2.621997 2.374180 0.000000 4.549051 3.701239 5.492965 6.100961 2.878341 5.460316 7.079467 4.847827 4.299012 5.762326 5.379422 4.946442 7.088430 6.320223 4.722318 4.470767 2.494294 4.702214 4.236862 5.322278 5.125654 1.420311 5.535391 5.251700 6.161817 0.000000 4.250777 2.776193 6.027853 5.383821 3.711730 3.874265 7.085482 4.181791 4.887373 5.050602 5.179929 4.262983 6.516966 5.051953 4.914702 4.564309 2.549350 4.136997 3.675280 5.276494 5.625052 1.419172 5.950288 4.195774 5.965043 2.459903 0.000000 5.580723 4.845664 6.437096 5.490690 4.282600 5.142633 6.416118 3.705102 2.894843 6.976735 6.590078 6.198706 8.371247 7.347633 5.613268 5.012340 3.792564 4.623270 4.582239 5.089079 5.450258 2.446960 5.500296 4.898517 5.615472 1.405353 2.833812 0.000000 5.339132 4.184079 6.897414 4.673755 4.884455 3.405061 6.416199 2.773757 3.710974 6.402260 6.428229 5.670521 7.894464 6.289791 5.773927 5.092312 3.831437 4.040873 4.063980 5.035104 5.918251 2.448521 5.912519 3.737118 5.392101 2.834949 1.408093 2.461425 0.000000 5.918417 5.039696 7.077919 4.728108 5.113012 4.155102 6.046511 2.402094 2.443513 7.251236 7.043980 6.503520 8.726188 7.334608 6.081730 5.294931 4.315314 4.290212 4.496692 4.931115 5.831348 2.823424 5.684720 4.135944 5.193689 2.445847 2.446241 1.420105 1.419171 0.000000 7.241729 6.505673 8.253174 4.607531 6.566544 4.503300 5.761238 1.399193 1.254582 8.688853 8.445541 7.978212 10.183091 8.678142 7.276162 6.298887 5.805173 4.893747 5.457309 5.284360 6.610411 4.314224 6.160424 4.444344 5.134507 3.792338 3.826101 2.495451 2.543941 1.491502 0.000000 2.110263 4.155564 2.656891 8.402028 4.326810 7.418357 9.262112 9.869195 10.078189 2.197033 1.105869 3.515287 2.634722 2.897380 2.670214 4.061002 4.475736 6.070718 4.697509 6.796059 5.087355 5.567552 6.405968 7.200626 8.218930 6.361541 6.161507 7.527271 7.358408 7.967929 9.325224 0.000000 2.113069 3.269019 2.740080 8.441663 2.699844 7.473940 9.290522 9.198708 9.148358 2.209778 1.104836 2.722358 2.844786 3.516094 2.718243 4.098651 3.192069 6.112727 4.744385 6.828381 5.111948 4.453259 6.429887 7.247781 8.251530 5.098898 5.366802 6.397769 6.613928 7.057534 8.479884 1.799638 0.000000 3.604246 2.117071 5.113893 9.217771 2.332460 7.764982 10.498055 8.901966 9.085231 2.200401 2.814067 1.105286 2.697156 3.515860 4.700050 5.732029 2.520173 7.119991 5.840121 8.116940 6.940122 3.984164 8.065419 7.889994 9.367262 4.930802 4.763802 6.278139 6.150689 6.797937 8.288937 3.750650 2.523429 0.000000 4.107283 2.055825 6.109248 9.150533 3.683094 7.339916 10.754706 8.771689 9.407076 2.187249 3.517488 1.103158 2.746868 2.750834 5.443151 6.278892 3.236767 7.232813 6.025596 8.432407 7.638605 4.397287 8.637531 7.728759 9.554148 5.653078 4.643151 6.830242 6.023781 6.989723 8.433000 4.350874 3.765245 1.812654 0.000000 4.139513 4.173200 5.082226 10.516919 4.366331 9.153930 11.629484 11.007607 11.230480 2.219940 2.690369 2.783833 1.106361 3.520455 5.083626 6.450458 4.726271 8.249307 6.854250 9.148045 7.573333 6.177701 8.876905 9.190313 10.522987 7.085921 6.878912 8.436248 8.264851 8.958649 10.436284 2.864510 2.610333 2.534807 3.193688 0.000000 4.656976 4.094498 6.165029 10.565473 5.146562 8.890188 11.977035 10.928642 11.504674 2.204457 3.462506 2.679348 1.105203 2.838069 5.864231 7.039159 5.097023 8.450783 7.111225 9.538633 8.321536 6.429629 9.509053 9.153973 10.801734 7.582980 6.793869 8.845839 8.181234 9.110884 10.566081 3.697991 3.818502 2.966604 2.478430 1.788595 0.000000 4.062381 4.705193 5.112729 10.213320 5.451957 8.799106 11.388134 11.253707 11.730286 2.200711 2.772445 3.462689 1.104698 2.747725 5.025862 6.311972 5.515145 7.992990 6.624862 8.930432 7.470095 6.809082 8.727593 8.876669 10.270010 7.853931 7.241001 9.099586 8.576718 9.421338 10.846891 2.468867 3.306210 3.747320 3.730635 1.790256 1.783760 0.000000 2.587681 2.697891 4.823208 6.911162 4.547789 5.157345 8.541180 7.836628 8.751373 2.198889 2.874841 2.791243 3.511994 1.102065 3.853218 4.324724 3.763652 4.992376 3.830129 6.245147 5.732427 4.377775 6.584671 5.479828 7.327110 5.659130 4.174012 6.555338 5.325380 6.413205 7.704764 3.386023 3.812693 3.823034 3.061148 4.382999 3.818338 3.792977 0.000000 3.062673 4.042552 4.755927 8.089978 5.485426 6.554506 9.487519 9.525929 10.341240 2.199017 2.755931 3.517894 2.837814 1.105522 4.139917 4.947700 5.028744 6.066108 4.840301 7.146505 6.231223 5.890808 7.245299 6.736620 8.330181 7.071957 5.887613 8.065640 7.049229 8.055047 9.350007 2.667458 3.824526 4.370257 3.784116 3.824738 3.272213 2.590648 1.788719 0.000000 3.915280 3.439723 5.977939 8.648077 5.351173 6.768218 10.321202 9.299551 10.277582 2.192720 3.509407 2.819571 2.747849 1.105671 5.237945 5.972593 4.733578 6.780176 5.606837 8.025580 7.363265 5.626941 8.307111 7.208462 9.107693 6.966316 5.484964 7.976381 6.721758 7.871586 9.203627 3.847157 4.370654 3.814434 2.565740 3.799069 2.590412 3.004589 1.789820 1.788404 0.000000 2.419368 3.508539 4.036083 4.284085 4.445637 3.088203 5.756219 5.818990 6.493747 4.198153 3.816966 4.453470 5.713993 3.796744 2.785565 2.190081 3.610029 2.185484 1.092102 3.456515 3.464913 3.357858 3.976432 2.933811 4.544669 4.180456 3.092619 4.673016 3.727771 4.472352 5.573728 4.378779 4.434415 5.165457 5.110035 6.261354 6.305930 5.995538 2.852195 4.091019 4.639821 0.000000 4.011533 6.489178 2.516117 5.766024 5.740330 6.346174 5.377618 8.232310 7.735263 6.408404 5.021790 6.990227 7.476723 6.716557 2.650456 2.162288 5.850343 3.888634 3.445903 3.415808 1.094774 5.827332 2.189038 5.358104 4.787807 5.654491 6.427416 6.095413 6.815054 6.656827 7.467036 5.033481 5.049528 7.127007 8.016542 7.528020 8.474941 7.493013 6.302411 6.580043 7.811524 4.344006 0.000000 5.839068 7.899649 4.962388 4.280448 7.398221 5.752199 3.083548 7.342490 6.814935 8.317576 7.130095 8.737138 9.580286 8.332782 4.692449 3.468766 7.229677 3.452868 3.978017 2.180744 2.193773 6.686416 1.093713 4.539795 2.929499 6.308935 6.930833 6.171375 6.800744 6.418701 6.731761 7.257770 7.275124 9.011717 9.671355 9.763954 10.487335 9.637176 7.656146 8.241797 9.362403 5.070114 2.550520 0.000000 4.663960 4.038835 5.249764 6.892933 2.533987 6.411167 7.616149 5.834897 4.981779 5.844517 5.306904 5.050089 7.032984 6.635845 4.707294 4.677542 2.665950 5.348111 4.764489 5.812731 5.208960 2.169857 5.768742 6.092577 6.765720 1.094519 3.442068 2.184442 3.929169 3.447693 4.678298 6.257481 4.814430 4.807074 5.852792 6.863958 7.596424 7.806442 6.118650 7.351702 7.329572 4.797092 5.533229 6.454451 0.000000 4.151072 2.415319 6.208124 5.740435 4.022932 3.871869 7.622528 4.832440 5.851976 4.553825 4.958776 3.811844 5.995069 4.329910 5.052235 4.840785 2.768285 4.450614 3.861603 5.738744 6.053877 2.175158 6.457457 4.418269 6.444781 3.445688 1.092947 3.926662 2.178076 3.441985 4.717996 5.907691 5.316001 4.514649 4.006450 6.496759 6.155964 6.695719 3.435956 5.210106 4.621070 3.019702 6.866335 7.495662 4.335169 0.000000 6.378658 5.832473 6.926522 5.893332 4.962458 5.917788 6.468002 4.043933 2.556253 7.884849 7.376283 7.125132 9.239577 8.334497 6.233088 5.585834 4.677915 5.224256 5.313674 5.424223 5.777473 3.449026 5.710597 5.536247 5.844442 2.185106 3.928121 1.094618 3.443330 2.169975 2.669428 8.275535 7.086817 7.102417 7.800698 9.222913 9.760343 9.958981 7.567252 9.016214 9.002735 5.560795 6.326891 6.212132 2.543960 5.021039 0.000000 5.987706 4.837062 7.651820 4.476119 5.851719 2.966118 6.460699 2.409094 4.013995 6.959875 7.105304 6.291847 8.454629 6.622548 6.470663 5.696297 4.724567 4.276217 4.494470 5.322604 6.523998 3.444559 6.382282 3.592055 5.452297 3.927619 2.179775 3.446677 1.092850 2.175202 2.760573 7.987598 7.414397 6.893298 6.516667 8.932472 8.667000 9.090275 5.599725 7.348294 6.955706 4.098982 7.495275 7.266284 5.021900 2.523520 4.335661 0.000000 8.677328 7.947392 9.794938 4.654488 8.355437 4.673885 5.947374 0.994515 2.400574 10.082844 9.949036 9.433374 11.606061 9.826876 8.744088 7.623918 7.467607 5.748835 6.588800 6.099977 7.894516 5.989580 7.209777 4.829005 5.498985 5.687689 5.172787 4.449139 3.765236 3.262541 1.967454 10.779715 10.123636 9.880799 9.765948 11.982315 11.917913 12.217182 8.779673 10.450719 10.260123 6.676120 8.843112 7.710799 6.622753 5.821186 4.597161 3.367644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067290 0.1086929 0.0869630</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= 328 329 329 330 331 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 24753 NPrTT= 128976 LenC2= 20543 LenP2D= 62589.</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= 346 RedAO= T EigKep= 4.85D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 334 334 334 334 334 MxSgAt= 49 MxSgA2= 49.</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">-1523.63121540402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.80400090016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172785496140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.92158515221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117584252049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.01755428822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.904030863998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.23587300639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.218318718179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.28569119882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049818192422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29474247005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009051271230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29569111023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000948640183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29575679271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065682481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29576880498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012012271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29593476377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165958789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594492485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010161079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29593667914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008245712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594610135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009422212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594645177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594645367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594645407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594645422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.29594645425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1524.29594645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.519949363907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.973590449497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.724939261829e+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=      381948 IEndB=      381948 NGot=   983040000 MDV=   982794755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982794755 LenY=   982674598</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">2.34515865e+00 -8.17908000e-02 -5.17761083e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 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 1 1 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">-0.013722452 -0.000990834 -0.011757809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010028387 -0.005348224 -0.012870135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027126191 -0.009926297 0.041749655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069841841 -0.007408216 -0.052929026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030078321 0.023727093 0.034849846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001422738 -0.008726958 -0.042416080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041294179 0.003807077 0.009501669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522159 -0.006219113 -0.028524808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020706890 0.005818119 0.023540329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010835404 -0.002947493 -0.011579820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036316129 0.004511705 -0.003887446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036955303 -0.008306770 -0.000651608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840962 0.003263596 0.005858220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500677 -0.000880035 -0.002410229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033580684 0.003592317 -0.016230663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028566382 0.002212663 0.003285752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038628654 -0.005719885 -0.013270058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024706432 -0.003435542 -0.003463025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005744099 -0.004028223 -0.019454868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002737363 0.005309806 0.024676379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009208574 0.002176933 0.014223543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035779522 -0.003966751 -0.000460227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305196 0.002981051 0.015552744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031579225 0.000695289 0.011092945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018099459 0.004867587 0.028333097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015993786 0.005709400 0.018356833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014060522 -0.004264650 -0.022218679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341102 0.003718028 0.017065484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010069897 -0.003190698 -0.016984198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000969633 -0.001626060 -0.004753185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450502 0.002070108 0.004657094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004676395 -0.005543832 -0.002083284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113369 -0.000577111 0.007465593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874414 0.003905650 0.006610310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203189 0.003953017 -0.004091226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655446 0.001202901 0.006837680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784254 0.003863748 -0.004017486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947832 -0.005303199 -0.002011550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005337492 0.000572347 0.001021312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782035 -0.005839692 -0.001679789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181492 0.004448376 -0.003629647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005985675 0.000452142 -0.002955331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006322216 -0.000806675 0.002810792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005568025 0.001373726 0.004124334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691613 0.001798573 0.003153744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006241286 -0.001449281 -0.000449682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007118163 0.000489353 0.001125351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007671046 0.000417631 -0.001792955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010470493 -0.000432699 0.000680110</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069841841</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015449718</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">-1524.34955324170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958109580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027854103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958097359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000122215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958121498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958130042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958130973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958130997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958130992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34958131003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</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">-1524.34958131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.517375934771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.760108346594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.620106148081e+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=      381948 IEndB=      381948 NGot=   983040000 MDV=   982794755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982794755 LenY=   982674598</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="346">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="346">-18.837553 -18.830456 -18.820711 -18.818348 -18.805232 -18.804868 -18.784249 -18.775023 -18.774176 -10.066500 -10.066239 -10.055464 -10.047623 -10.045703 -9.973846 -9.973030 -9.972679 -9.971569 -9.970200 -9.964283 -9.963685 -9.960269 -9.949382 -9.949322 -9.948671 -9.933897 -9.933695 -9.933374 -9.932419 -9.913535 -9.901337 -1.049453 -1.033096 -1.024427 -1.021652 -1.009847 -0.968296 -0.955292 -0.945141 -0.943902 -0.842496 -0.810762 -0.780218 -0.761080 -0.740020 -0.733815 -0.703816 -0.680439 -0.665412 -0.642693 -0.641942 -0.634587 -0.626748 -0.592127 -0.579003 -0.561930 -0.557974 -0.541091 -0.533217 -0.507786 -0.501970 -0.497042 -0.479429 -0.474247 -0.465699 -0.460766 -0.454115 -0.447003 -0.440347 -0.435544 -0.424876 -0.422873 -0.420166 -0.416921 -0.411669 -0.410359 -0.408873 -0.407052 -0.399611 -0.398593 -0.392160 -0.388960 -0.386887 -0.378900 -0.373620 -0.363914 -0.361020 -0.360600 -0.355924 -0.355693 -0.344777 -0.342278 -0.341517 -0.329735 -0.324748 -0.319967 -0.315403 -0.302578 -0.298455 -0.285594 -0.284470 -0.281317 -0.279503 -0.277547 -0.266478 -0.258173 -0.256169 -0.253092 -0.252718 -0.246767 -0.242844 -0.153013 -0.121195 -0.117660 -0.080081 -0.062710 -0.057473 -0.022447 -0.004711 0.013657 0.023018 0.033278 0.038683 0.044545 0.052706 0.071732 0.081785 0.083901 0.088461 0.094664 0.095769 0.105051 0.106161 0.109967 0.111705 0.119942 0.124671 0.128944 0.132061 0.136759 0.139282 0.143301 0.148636 0.149923 0.153372 0.158489 0.164680 0.165372 0.169585 0.173729 0.177144 0.184661 0.189484 0.192616 0.196104 0.203009 0.203575 0.209302 0.211706 0.215006 0.221172 0.226367 0.233250 0.236190 0.242495 0.249469 0.249755 0.255939 0.259956 0.264028 0.268197 0.274511 0.277267 0.288148 0.290511 0.293826 0.294370 0.299493 0.306744 0.314281 0.317191 0.317866 0.322951 0.325402 0.336870 0.338398 0.343424 0.344758 0.348546 0.353324 0.355403 0.360113 0.364997 0.371262 0.374413 0.379748 0.383521 0.387464 0.388540 0.396597 0.398235 0.400372 0.401536 0.407062 0.416641 0.421057 0.426324 0.432196 0.438477 0.447348 0.456529 0.464572 0.472035 0.476105 0.476770 0.486090 0.494849 0.501969 0.505408 0.511127 0.516499 0.524726 0.536116 0.542993 0.554536 0.564242 0.567155 0.581008 0.588563 0.593669 0.607158 0.612810 0.615991 0.627986 0.639887 0.649771 0.657973 0.660768 0.664863 0.676513 0.682469 0.696167 0.714074 0.719016 0.728588 0.736492 0.744404 0.764772 0.775774 0.781714 0.784545 0.788109 0.790338 0.797411 0.812242 0.826274 0.829590 0.835360 0.847490 0.865511 0.869145 0.878422 0.889339 0.901612 0.912716 0.920330 0.923093 0.937504 0.941433 0.952259 0.954760 0.959047 0.969472 0.974478 0.985408 0.999648 1.010418 1.020135 1.025505 1.039538 1.054706 1.065725 1.073731 1.083615 1.086442 1.106965 1.124717 1.133700 1.148091 1.152547 1.159080 1.173015 1.186463 1.190871 1.207738 1.237234 1.251810 1.271639 1.284886 1.309052 1.321633 1.376708 1.379967 1.400690 1.441758 1.509652 1.580347 1.606115 1.659673 1.693895 1.716159 1.730681 1.745198 1.790080 1.808905 22.217596 22.252825 22.427259 22.443204 22.455541 22.471541 22.477665 22.502396 22.541789 22.557800 22.566690 22.587777 22.604771 22.610637 22.621999 22.647695 22.653242 22.662325 22.690608 22.719710 22.759549 22.766272 41.452927 41.469696 41.495352 41.509110 41.524813 41.533493 41.537490 41.543834 41.563516</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="346">29.115157 29.115216 29.115315 29.116022 29.116446 29.116259 29.116906 29.116741 29.117097 15.955634 15.955536 15.955605 15.956583 15.955890 15.951370 15.957878 15.953528 15.950729 15.957788 15.952708 15.954356 15.954433 15.953420 15.959503 15.954120 15.953933 15.953946 15.954185 15.954001 15.956264 15.956303 2.451974 2.477331 2.509340 2.485337 2.707403 2.805668 2.804724 2.806529 2.847134 1.582479 1.523571 1.476008 1.716914 1.676115 1.677629 1.629268 1.714393 1.665139 1.912042 1.342989 1.648593 1.708288 1.812141 1.574752 1.803479 1.505937 1.692525 1.724893 1.331994 1.538528 1.594646 1.610048 1.636027 1.672374 1.263497 1.363226 1.548282 1.531608 1.548166 1.831875 1.941587 1.784213 1.827386 1.615156 1.929492 1.875017 2.195258 1.587774 1.312108 1.344688 1.717796 1.584684 1.458751 1.295683 1.632112 1.437850 1.502484 2.137679 1.488782 1.353741 1.893783 1.768505 1.617434 1.520860 1.456865 1.706834 1.820951 2.467827 1.695738 2.304117 1.529610 1.887096 2.330780 2.167966 2.411859 1.504928 2.338699 1.535488 2.438334 2.462315 1.928756 1.848381 1.805340 1.987113 1.419155 2.190218 2.272487 2.111700 2.086891 2.106971 1.658980 2.312063 2.788448 1.229945 1.307484 1.939756 1.443440 1.667813 1.859676 1.790466 1.376778 1.513600 1.373098 1.279092 1.610942 1.605505 1.695963 1.526267 1.751523 1.338805 1.714538 1.795890 1.452633 1.508683 1.713344 1.698903 1.549700 1.371356 1.748974 1.619885 1.463319 1.563504 1.840558 1.476264 1.463899 1.857716 1.580481 1.856451 1.811974 1.564011 1.651330 1.737539 1.662012 1.463630 1.593582 1.547916 1.451947 1.488487 1.519090 1.512980 1.601578 1.870649 1.543830 1.596080 1.558993 1.964774 1.860290 1.775823 1.695196 1.648121 1.719310 1.751667 2.302866 2.083954 1.498816 1.821672 1.907687 1.731717 1.808967 2.169690 2.167110 1.805172 2.030607 2.007660 1.904908 2.250396 1.653969 1.858475 1.934560 2.145323 1.826950 1.990035 1.804280 2.230748 1.896652 2.023431 2.058032 1.893052 1.942305 1.712750 2.236508 2.344743 2.080861 2.228700 2.507628 2.809817 2.277065 2.204710 2.154710 2.145362 2.116835 1.923609 2.509941 2.594430 2.030997 2.146882 3.077959 2.643749 2.327098 2.826280 2.697706 2.137151 2.373610 2.403241 2.609304 2.387425 2.361401 2.635735 2.396160 2.666644 2.579781 2.463670 2.474385 2.401875 2.536632 2.463885 2.433956 2.736717 2.392522 2.620242 2.627205 2.735425 2.652138 2.714878 2.817092 2.603894 2.520854 2.837650 2.658714 2.670024 2.641895 2.811614 2.844447 2.722069 2.765982 2.832504 2.936311 2.924481 2.977334 2.994261 2.897656 2.981668 2.803923 2.877487 2.873154 2.855664 2.956516 2.951058 2.791025 2.758593 2.954461 2.920126 2.967971 2.852770 2.670849 2.936998 3.085058 2.986677 2.725986 2.837614 3.012066 2.801292 2.844253 2.732501 2.963099 2.833171 2.926648 2.847212 2.970375 3.072784 3.052778 3.149897 3.080841 3.051321 3.063018 4.796420 5.058239 5.043030 5.280150 5.169995 5.225465 5.239311 5.306877 5.448917 57.411815 57.410176 57.408233 57.409930 57.408123 57.406378 57.399539 57.402673 57.403662 57.407329 57.397894 57.400171 57.399042 57.399042 57.397737 57.390056 57.387047 57.389303 57.397378 57.399693 57.383276 57.389138 105.853261 105.849480 105.848956 105.840298 105.845150 105.839965 105.840894 105.839444 105.838502</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.517375934771D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39016.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T12:03:58.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O 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 H H 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="49">-0.239015 -0.240300 -0.211013 -0.174691 -0.216093 -0.159160 -0.145188 -0.430163 -0.229708 0.232607 -0.307958 -0.310207 -0.734402 -0.721123 0.144688 0.339338 0.152839 0.129228 -0.481627 0.133239 -0.384794 0.305275 -0.354321 0.141802 0.142983 -0.387296 -0.349239 -0.374595 -0.345315 0.281093 0.099547 0.231893 0.237737 0.235508 0.230120 0.221259 0.228264 0.227067 0.253458 0.213703 0.214507 0.304532 0.286199 0.288121 0.279728 0.270041 0.283078 0.291848 0.396508</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.80487 -18.78425 -18.77502 -18.77418 -10.06650 -10.06624 -10.05546 -10.04762 -10.04570 -9.97385 -9.97303 -9.97268 -9.97157 -9.97020 -9.96428 -9.96369 -9.96027 -9.94938 -9.94932 -9.94867 -9.93390 -9.93370 -9.93337 -9.93242 -9.91353 -9.90134 -1.04945 -1.03310 -1.02443 -1.02165 -1.00985 -0.96830 -0.95529 -0.94514 -0.94390 -0.84250 -0.81076 -0.78022 -0.76108 -0.74002 -0.73381 -0.70382 -0.68044 -0.66541 -0.64269 -0.64194 -0.63459 -0.62675 -0.59213 -0.57900 -0.56193 -0.55797 -0.54109 -0.53322 -0.50779 -0.50197 -0.49704 -0.47943 -0.47425 -0.46570 -0.46077 -0.45411 -0.44700 -0.44035 -0.43554 -0.42488 -0.42287 -0.42017 -0.41692 -0.41167 -0.41036 -0.40887 -0.40705 -0.39961 -0.39859 -0.39216 -0.38896 -0.38689 -0.37890 -0.37362 -0.36391 -0.36102 -0.36060 -0.35592 -0.35569 -0.34478 -0.34228 -0.34152 -0.32974 -0.32475 -0.31997 -0.31540 -0.30258 -0.29846 -0.28559 -0.28447 -0.28132 -0.27950 -0.27755 -0.26648 -0.25817 -0.25617 -0.25309 -0.25272 -0.24677 -0.24284</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.15301 -0.12120 -0.11766 -0.08008 -0.06271 -0.05747 -0.02245 -0.00471 0.01366 0.02302 0.03328 0.03868 0.04454 0.05271 0.07173 0.08179 0.08390 0.08846 0.09466 0.09577 0.10505 0.10616 0.10997 0.11170 0.11994 0.12467 0.12894 0.13206 0.13676 0.13928 0.14330 0.14864 0.14992 0.15337 0.15849 0.16468 0.16537 0.16958 0.17373 0.17714 0.18466 0.18948 0.19262 0.19610 0.20301 0.20357 0.20930 0.21171 0.21501 0.22117 0.22637 0.23325 0.23619 0.24250 0.24947 0.24976 0.25594 0.25996 0.26403 0.26820 0.27451 0.27727 0.28815 0.29051 0.29383 0.29437 0.29949 0.30674 0.31428 0.31719 0.31787 0.32295 0.32540 0.33687 0.33840 0.34342 0.34476 0.34855 0.35332 0.35540 0.36011 0.36500 0.37126 0.37441 0.37975 0.38352 0.38746 0.38854 0.39660 0.39823 0.40037 0.40154 0.40706 0.41664 0.42106 0.42632 0.43220 0.43848 0.44735 0.45653 0.46457 0.47203 0.47611 0.47677 0.48609 0.49485 0.50197 0.50541 0.51113 0.51650 0.52473 0.53612 0.54299 0.55454 0.56424 0.56715 0.58101 0.58856 0.59367 0.60716 0.61281 0.61599 0.62799 0.63989 0.64977 0.65797 0.66077 0.66486 0.67651 0.68247 0.69617 0.71407 0.71902 0.72859 0.73649 0.74440 0.76477 0.77577 0.78171 0.78455 0.78811 0.79034 0.79741 0.81224 0.82627 0.82959 0.83536 0.84749 0.86551 0.86914 0.87842 0.88934 0.90161 0.91272 0.92033 0.92309 0.93750 0.94143 0.95226 0.95476 0.95905 0.96947 0.97448 0.98541 0.99965 1.01042 1.02013 1.02550 1.03954 1.05471 1.06572 1.07373 1.08361 1.08644 1.10697 1.12472 1.13370 1.14809 1.15255 1.15908 1.17301 1.18646 1.19087 1.20774 1.23723 1.25181 1.27164 1.28489 1.30905 1.32163 1.37671 1.37997 1.40069 1.44176 1.50965 1.58035 1.60612 1.65967 1.69390 1.71616 1.73068 1.74520 1.79008 1.80890 22.21760 22.25282 22.42726 22.44320 22.45554 22.47154 22.47766 22.50240 22.54179 22.55780 22.56669 22.58778 22.60477 22.61064 22.62200 22.64769 22.65324 22.66233 22.69061 22.71971 22.75955 22.76627 41.45293 41.46970 41.49535 41.50911 41.52481 41.53349 41.53749 41.54383 41.56352</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="346">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a40"
                        x3="4.35352779"
                        y3="-1.99259156"
                        z3="-1.96089581"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.64598084"
                        y3="-0.53130009"
                        z3="-2.94957455"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.5127376"
                        y3="-1.05661685"
                        z3="-0.90793691"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.20674583"
                        y3="-2.71011772"
                        z3="3.09739621"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.29287363"
                        y3="-3.10816567"
                        z3="2.78336979"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.38175691"
                        y3="2.71975247"
                        z3="2.04739257"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.67252374"
                        y3="1.68956844"
                        z3="-2.15354359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.13127462"
                        y3="3.02234382"
                        z3="1.79275242"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.82405798"
                        y3="1.96239957"
                        z3="-2.4001097"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.07251818"
                        y3="2.5130634"
                        z3="-1.70347593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173801</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H18O9)]</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="2.58374"
                        y3="-1.02143"
                        z3="0.34229"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.79172"
                        y3="1.60948"
                        z3="-0.99753"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.54269"
                        y3="-2.04879"
                        z3="2.43644"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.68705"
                        y3="-1.88572"
                        z3="-1.07463"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.7216"
                        y3="2.11996"
                        z3="1.28157"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.09562"
                        y3="-0.98694"
                        z3="-2.55978"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.67122"
                        y3="-2.84896"
                        z3="0.83797"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.08189"
                        y3="2.42539"
                        z3="-1.69897"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.35877"
                        y3="2.98602"
                        z3="0.53921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.6098"
                        y3="-0.14842"
                        z3="-0.79085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.05062"
                        y3="-0.78829"
                        z3="0.4994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.25477"
                        y3="1.3580"
                        z3="-0.89349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.16046"
                        y3="-0.21992"
                        z3="-0.6780"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.13123"
                        y3="-0.91321"
                        z3="-2.04864"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.95281"
                        y3="-1.66962"
                        z3="1.39636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.49005"
                        y3="-1.86513"
                        z3="1.12732"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.13412"
                        y3="1.9800"
                        z3="0.17943"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.46708"
                        y3="-1.72999"
                        z3="-0.27293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.09358"
                        y3="-1.49921"
                        z3="-0.11473"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.24837"
                        y3="-2.30098"
                        z3="0.7580"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.29653"
                        y3="-2.44358"
                        z3="2.16241"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.6704"
                        y3="2.18191"
                        z3="-0.03484"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.68158"
                        y3="-2.66707"
                        z3="1.99093"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.34248"
                        y3="-1.46192"
                        z3="-1.44713"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.65698"
                        y3="-2.41435"
                        z3="0.28541"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.11543"
                        y3="2.56425"
                        z3="1.08479"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.05642"
                        y3="1.9772"
                        z3="-1.29784"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.50394"
                        y3="2.72989"
                        z3="0.94475"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.33551"
                        y3="2.13697"
                        z3="-1.43825"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.11978"
                        y3="2.51007"
                        z3="-0.31586"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.59946"
                        y3="2.67265"
                        z3="-0.40906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52643"
                        y3="-1.76792"
                        z3="0.69145"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.19842"
                        y3="-0.1380"
                        z3="1.38028"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.64542"
                        y3="1.91255"
                        z3="-0.02084"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.6648"
                        y3="1.77637"
                        z3="-1.82826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.52649"
                        y3="0.23699"
                        z3="0.26077"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63834"
                        y3="0.30853"
                        z3="-1.52289"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.50101"
                        y3="-1.27049"
                        z3="-0.70457"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.04515"
                        y3="-0.79534"
                        z3="-2.19387"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.35353"
                        y3="-1.99259"
                        z3="-1.9609"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.64598"
                        y3="-0.5313"
                        z3="-2.94958"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.51274"
                        y3="-1.05662"
                        z3="-0.90794"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.20675"
                        y3="-2.71012"
                        z3="3.0974"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.29287"
                        y3="-3.10817"
                        z3="2.78337"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.38176"
                        y3="2.71975"
                        z3="2.04739"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.67252"
                        y3="1.68957"
                        z3="-2.15354"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.13128"
                        y3="3.02234"
                        z3="1.79275"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.82406"
                        y3="1.9624"
                        z3="-2.40011"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.07252"
                        y3="2.51306"
                        z3="-1.70348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C 22 H 18 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</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/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/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-7643.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=000173801-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">000173801</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 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 1 1 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="49">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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">0.000186 0.000051 0.087230 0.024624</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">-1.569078e-05</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">3098.2766777588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="2.583738"
                                 y3="-1.021426"
                                 z3="0.342287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.791719"
                                 y3="1.609478"
                                 z3="-0.997532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.542689"
                                 y3="-2.048794"
                                 z3="2.436438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.687047"
                                 y3="-1.885718"
                                 z3="-1.074627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.7216"
                                 y3="2.119963"
                                 z3="1.281573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.095623"
                                 y3="-0.986941"
                                 z3="-2.559784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.671216"
                                 y3="-2.848955"
                                 z3="0.837974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.081886"
                                 y3="2.425385"
                                 z3="-1.698974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.35877"
                                 y3="2.986023"
                                 z3="0.539207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.609804"
                                 y3="-0.148418"
                                 z3="-0.790845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.050622"
                                 y3="-0.788292"
                                 z3="0.499402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.25477"
                                 y3="1.358001"
                                 z3="-0.893492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.160461"
                                 y3="-0.219924"
                                 z3="-0.677997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.131232"
                                 y3="-0.913209"
                                 z3="-2.048637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.952813"
                                 y3="-1.669616"
                                 z3="1.39636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.490053"
                                 y3="-1.865128"
                                 z3="1.127315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.134122"
                                 y3="1.980002"
                                 z3="0.179433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.467081"
                                 y3="-1.729987"
                                 z3="-0.272933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.093579"
                                 y3="-1.499209"
                                 z3="-0.11473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.248368"
                                 y3="-2.30098"
                                 z3="0.758002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.296534"
                                 y3="-2.443575"
                                 z3="2.162413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.670396"
                                 y3="2.181909"
                                 z3="-0.034839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.681578"
                                 y3="-2.667069"
                                 z3="1.990931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.342477"
                                 y3="-1.461915"
                                 z3="-1.447131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.656975"
                                 y3="-2.414351"
                                 z3="0.285408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.11543"
                                 y3="2.564245"
                                 z3="1.084795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.056423"
                                 y3="1.9772"
                                 z3="-1.297844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.503941"
                                 y3="2.729893"
                                 z3="0.944746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.335512"
                                 y3="2.136973"
                                 z3="-1.438254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.119777"
                                 y3="2.510068"
                                 z3="-0.315857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.599459"
                                 y3="2.672648"
                                 z3="-0.409064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.526426"
                                 y3="-1.767921"
                                 z3="0.691454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.198421"
                                 y3="-0.138004"
                                 z3="1.380278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.645419"
                                 y3="1.912548"
                                 z3="-0.020836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.664804"
                                 y3="1.776367"
                                 z3="-1.828263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.526494"
                                 y3="0.236989"
                                 z3="0.260772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.638336"
                                 y3="0.308534"
                                 z3="-1.522888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.501008"
                                 y3="-1.270485"
                                 z3="-0.704572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.045155"
                                 y3="-0.795344"
                                 z3="-2.193867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.353528"
                                 y3="-1.992592"
                                 z3="-1.960896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.645981"
                                 y3="-0.5313"
                                 z3="-2.949575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.512738"
                                 y3="-1.056617"
                                 z3="-0.907937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.206746"
                                 y3="-2.710118"
                                 z3="3.097396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.292874"
                                 y3="-3.108166"
                                 z3="2.78337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.381757"
                                 y3="2.719752"
                                 z3="2.047393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.672524"
                                 y3="1.689568"
                                 z3="-2.153544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.131275"
                                 y3="3.022344"
                                 z3="1.792752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.824058"
                                 y3="1.9624"
                                 z3="-2.40011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.072518"
                                 y3="2.513063"
                                 z3="-1.703476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.959734 0.000000 2.332946 5.023656 0.000000 6.486709 7.361844 7.152886 0.000000 3.281705 2.336628 4.329464 7.916307 0.000000 5.506326 5.750490 6.899544 2.355021 6.900327 0.000000 7.497995 8.884937 7.432077 2.356789 8.918557 4.652476 0.000000 7.776747 6.957311 9.000272 4.373936 7.434001 4.041065 5.882353 0.000000 8.018531 7.442173 8.750943 5.175861 7.171667 5.523588 5.850970 2.323883 0.000000 2.480136 2.537391 4.277821 8.481538 3.606353 6.985343 9.802208 9.110139 9.593179 0.000000 1.493581 3.094341 2.759499 7.972041 3.291814 6.868363 8.968357 9.016555 9.217641 1.544947 0.000000 3.159299 1.488148 5.062204 8.580617 2.768051 6.971569 10.018467 8.443219 8.882351 1.551091 2.566789 0.000000 3.804778 3.846718 5.112020 9.995279 4.597907 8.502491 11.248787 10.627593 11.064082 1.556401 2.482082 2.483534 0.000000 2.850082 3.043529 4.891720 7.938511 4.719904 6.248234 9.463759 8.872642 9.694384 1.547894 2.552372 2.551081 2.545009 0.000000 1.388988 4.145713 1.254389 6.161209 3.868478 5.701487 6.751325 7.922608 7.889599 3.762647 2.445827 4.439470 4.910078 4.145560 0.000000 2.389899 4.678197 2.441485 4.721984 4.569961 4.588206 5.262160 6.877430 6.884085 4.857857 3.772466 5.352132 6.174089 4.924531 1.500092 0.000000 3.039284 1.398202 4.635968 7.099469 1.256755 5.847803 8.370491 6.508881 6.580210 3.405967 3.382130 2.456665 4.667576 4.162141 3.851428 4.287944 0.000000 4.158087 5.460261 4.849803 2.365421 5.897767 2.485331 3.571090 5.112525 5.591260 6.300645 5.650517 6.531489 7.786126 5.929701 3.806029 2.410255 5.190117 0.000000 2.757747 4.332230 3.709503 3.739492 4.793047 3.201388 4.866644 5.815399 6.223889 4.939998 4.249349 5.261013 6.408343 4.683206 2.549540 1.420281 4.141750 1.401711 0.000000 5.015907 6.616348 5.082811 2.366594 6.672289 3.571797 2.485330 5.633564 5.696847 7.353025 6.483238 7.642407 8.780734 7.106506 4.296050 2.797375 6.153679 1.413955 2.459190 0.000000 3.692064 5.995815 2.879606 4.720721 5.541741 5.259054 4.588716 7.276398 6.972596 6.169411 4.939973 6.671200 7.396306 6.299212 2.499082 1.422936 5.422945 2.794691 2.473540 2.408809 0.000000 3.750261 2.398847 5.245144 6.050955 2.438076 4.905896 7.389466 5.041112 5.125294 4.639063 4.531383 3.776751 6.026879 5.060882 4.304320 4.214455 1.493041 4.464127 3.760408 5.407779 5.211331 0.000000 4.859947 6.872420 4.292455 3.745672 6.542694 4.868600 3.209412 6.731268 6.421239 7.325529 6.213902 7.730544 8.637666 7.292660 3.815393 2.470814 6.279838 2.459515 2.884345 1.405484 1.413401 5.757440 0.000000 5.259624 5.999630 6.268284 1.458162 6.776470 1.234720 3.545224 4.266154 5.272109 7.105645 6.716731 7.195979 8.627518 6.524707 5.155395 3.848841 5.876431 1.488933 2.614235 2.361249 4.263607 4.934514 3.702628 0.000000 6.394527 7.708618 6.572396 1.459470 7.889142 3.545481 1.234056 5.247987 5.451694 8.639005 7.880159 8.843990 10.105727 8.267851 5.767024 4.267118 7.270376 2.361299 3.700728 1.490091 3.849229 6.320942 2.621997 2.374180 0.000000 4.549051 3.701240 5.492965 6.100961 2.878341 5.460315 7.079466 4.847827 4.299011 5.762326 5.379422 4.946442 7.088430 6.320223 4.722317 4.470768 2.494294 4.702214 4.236862 5.322277 5.125653 1.420311 5.535391 5.251700 6.161816 0.000000 4.250777 2.776194 6.027853 5.383821 3.711730 3.874265 7.085482 4.181791 4.887372 5.050602 5.179929 4.262983 6.516966 5.051952 4.914702 4.564309 2.549351 4.136997 3.675279 5.276494 5.625052 1.419172 5.950288 4.195774 5.965042 2.459903 0.000000 5.580723 4.845665 6.437096 5.490691 4.282600 5.142633 6.416118 3.705102 2.894842 6.976735 6.590078 6.198706 8.371247 7.347633 5.613268 5.012341 3.792564 4.623271 4.582239 5.089079 5.450258 2.446960 5.500296 4.898517 5.615472 1.405353 2.833812 0.000000 5.339132 4.184080 6.897414 4.673755 4.884456 3.405060 6.416199 2.773757 3.710974 6.402260 6.428229 5.670522 7.894464 6.289791 5.773927 5.092312 3.831437 4.040874 4.063980 5.035104 5.918251 2.448522 5.912520 3.737118 5.392101 2.834949 1.408093 2.461425 0.000000 5.918417 5.039696 7.077919 4.728108 5.113012 4.155101 6.046511 2.402094 2.443513 7.251236 7.043980 6.503520 8.726187 7.334607 6.081730 5.294931 4.315314 4.290212 4.496691 4.931115 5.831348 2.823424 5.684720 4.135943 5.193688 2.445847 2.446241 1.420105 1.419171 0.000000 7.241729 6.505673 8.253174 4.607531 6.566544 4.503300 5.761238 1.399194 1.254582 8.688853 8.445541 7.978213 10.183091 8.678142 7.276162 6.298887 5.805173 4.893747 5.457309 5.284360 6.610412 4.314224 6.160424 4.444345 5.134507 3.792338 3.826101 2.495451 2.543941 1.491502 0.000000 2.110263 4.155563 2.656891 8.402027 4.326809 7.418356 9.262112 9.869194 10.078188 2.197033 1.105869 3.515286 2.634722 2.897380 2.670214 4.061001 4.475736 6.070717 4.697508 6.796059 5.087354 5.567551 6.405968 7.200626 8.218929 6.361541 6.161507 7.527271 7.358408 7.967928 9.325224 0.000000 2.113069 3.269019 2.740080 8.441663 2.699844 7.473940 9.290523 9.198709 9.148358 2.209778 1.104836 2.722359 2.844786 3.516094 2.718244 4.098651 3.192070 6.112727 4.744385 6.828381 5.111948 4.453259 6.429888 7.247781 8.251530 5.098899 5.366803 6.397769 6.613929 7.057534 8.479885 1.799638 0.000000 3.604246 2.117071 5.113893 9.217770 2.332460 7.764982 10.498055 8.901966 9.085231 2.200401 2.814066 1.105286 2.697156 3.515859 4.700050 5.732029 2.520173 7.119991 5.840120 8.116939 6.940121 3.984164 8.065419 7.889994 9.367261 4.930802 4.763802 6.278139 6.150689 6.797937 8.288938 3.750649 2.523428 0.000000 4.107282 2.055824 6.109247 9.150533 3.683094 7.339916 10.754706 8.771689 9.407076 2.187249 3.517488 1.103157 2.746867 2.750833 5.443151 6.278891 3.236767 7.232813 6.025596 8.432406 7.638605 4.397287 8.637530 7.728759 9.554147 5.653078 4.643151 6.830242 6.023781 6.989723 8.433000 4.350873 3.765244 1.812654 0.000000 4.139514 4.173200 5.082227 10.516919 4.366331 9.153930 11.629485 11.007607 11.230480 2.219941 2.690369 2.783832 1.106362 3.520455 5.083627 6.450458 4.726271 8.249308 6.854251 9.148045 7.573333 6.177700 8.876905 9.190313 10.522987 7.085922 6.878912 8.436248 8.264851 8.958649 10.436285 2.864511 2.610333 2.534807 3.193688 0.000000 4.656977 4.094498 6.165029 10.565473 5.146562 8.890188 11.977035 10.928642 11.504674 2.204458 3.462506 2.679348 1.105203 2.838069 5.864232 7.039159 5.097023 8.450783 7.111225 9.538634 8.321536 6.429629 9.509054 9.153974 10.801734 7.582981 6.793870 8.845839 8.181235 9.110885 10.566082 3.697991 3.818502 2.966604 2.478430 1.788595 0.000000 4.062382 4.705193 5.112729 10.213321 5.451957 8.799106 11.388134 11.253708 11.730287 2.200711 2.772446 3.462689 1.104698 2.747725 5.025863 6.311972 5.515145 7.992990 6.624863 8.930432 7.470095 6.809082 8.727594 8.876670 10.270010 7.853932 7.241002 9.099587 8.576719 9.421338 10.846892 2.468867 3.306209 3.747320 3.730634 1.790256 1.783760 0.000000 2.587682 2.697891 4.823208 6.911162 4.547789 5.157345 8.541180 7.836627 8.751373 2.198888 2.874841 2.791243 3.511994 1.102065 3.853218 4.324724 3.763652 4.992376 3.830129 6.245147 5.732428 4.377775 6.584671 5.479828 7.327110 5.659131 4.174012 6.555338 5.325380 6.413205 7.704764 3.386022 3.812693 3.823034 3.061148 4.383000 3.818339 3.792978 0.000000 3.062674 4.042552 4.755927 8.089978 5.485426 6.554506 9.487520 9.525930 10.341241 2.199017 2.755931 3.517894 2.837814 1.105523 4.139917 4.947700 5.028745 6.066108 4.840301 7.146505 6.231223 5.890808 7.245299 6.736620 8.330181 7.071957 5.887614 8.065641 7.049230 8.055047 9.350008 2.667458 3.824526 4.370258 3.784116 3.824738 3.272213 2.590648 1.788720 0.000000 3.915281 3.439722 5.977940 8.648077 5.351173 6.768218 10.321202 9.299551 10.277582 2.192720 3.509407 2.819571 2.747848 1.105672 5.237945 5.972593 4.733578 6.780176 5.606837 8.025581 7.363265 5.626941 8.307112 7.208462 9.107693 6.966317 5.484964 7.976381 6.721758 7.871586 9.203628 3.847157 4.370654 3.814434 2.565740 3.799069 2.590412 3.004590 1.789821 1.788404 0.000000 2.419368 3.508539 4.036082 4.284085 4.445637 3.088203 5.756219 5.818990 6.493747 4.198153 3.816965 4.453470 5.713992 3.796743 2.785564 2.190081 3.610030 2.185484 1.092101 3.456515 3.464913 3.357857 3.976432 2.933811 4.544669 4.180457 3.092620 4.673017 3.727772 4.472352 5.573729 4.378778 4.434415 5.165457 5.110034 6.261354 6.305930 5.995538 2.852195 4.091019 4.639821 0.000000 4.011533 6.489178 2.516117 5.766024 5.740330 6.346174 5.377618 8.232310 7.735263 6.408404 5.021790 6.990227 7.476723 6.716556 2.650456 2.162288 5.850343 3.888634 3.445903 3.415808 1.094774 5.827332 2.189038 5.358104 4.787807 5.654491 6.427416 6.095414 6.815055 6.656827 7.467036 5.033481 5.049528 7.127007 8.016542 7.528020 8.474942 7.493013 6.302411 6.580043 7.811524 4.344006 0.000000 5.839068 7.899650 4.962389 4.280448 7.398221 5.752199 3.083548 7.342490 6.814935 8.317577 7.130096 8.737139 9.580286 8.332783 4.692449 3.468767 7.229677 3.452868 3.978018 2.180744 2.193774 6.686416 1.093713 4.539795 2.929499 6.308935 6.930833 6.171376 6.800745 6.418701 6.731761 7.257770 7.275125 9.011717 9.671355 9.763955 10.487336 9.637177 7.656147 8.241797 9.362404 5.070114 2.550520 0.000000 4.663960 4.038836 5.249763 6.892933 2.533987 6.411167 7.616149 5.834897 4.981779 5.844517 5.306903 5.050089 7.032984 6.635844 4.707294 4.677542 2.665950 5.348111 4.764489 5.812731 5.208959 2.169857 5.768742 6.092576 6.765720 1.094519 3.442069 2.184443 3.929170 3.447693 4.678299 6.257480 4.814430 4.807074 5.852792 6.863958 7.596424 7.806442 6.118650 7.351703 7.329573 4.797092 5.533229 6.454451 0.000000 4.151072 2.415319 6.208124 5.740435 4.022932 3.871869 7.622528 4.832440 5.851976 4.553824 4.958776 3.811844 5.995069 4.329909 5.052235 4.840785 2.768285 4.450614 3.861603 5.738744 6.053877 2.175159 6.457457 4.418268 6.444781 3.445689 1.092948 3.926662 2.178077 3.441985 4.717997 5.907690 5.316001 4.514649 4.006450 6.496759 6.155964 6.695719 3.435956 5.210106 4.621069 3.019702 6.866335 7.495663 4.335170 0.000000 6.378658 5.832473 6.926522 5.893332 4.962458 5.917787 6.468002 4.043933 2.556253 7.884849 7.376283 7.125133 9.239577 8.334497 6.233088 5.585835 4.677915 5.224257 5.313674 5.424223 5.777473 3.449026 5.710597 5.536247 5.844442 2.185106 3.928121 1.094619 3.443330 2.169975 2.669428 8.275535 7.086818 7.102417 7.800699 9.222913 9.760344 9.958982 7.567252 9.016215 9.002736 5.560796 6.326892 6.212133 2.543960 5.021039 0.000000 5.987706 4.837063 7.651820 4.476119 5.851720 2.966118 6.460699 2.409094 4.013995 6.959875 7.105304 6.291848 8.454629 6.622548 6.470663 5.696298 4.724568 4.276218 4.494470 5.322605 6.523999 3.444560 6.382282 3.592055 5.452297 3.927619 2.179775 3.446677 1.092849 2.175201 2.760573 7.987597 7.414397 6.893298 6.516667 8.932472 8.667001 9.090276 5.599725 7.348295 6.955707 4.098983 7.495276 7.266285 5.021901 2.523520 4.335661 0.000000 8.677328 7.947392 9.794938 4.654488 8.355437 4.673884 5.947373 0.994515 2.400574 10.082844 9.949035 9.433374 11.606061 9.826876 8.744087 7.623918 7.467607 5.748835 6.588799 6.099976 7.894516 5.989580 7.209777 4.829005 5.498984 5.687688 5.172787 4.449139 3.765236 3.262541 1.967453 10.779714 10.123636 9.880799 9.765948 11.982315 11.917913 12.217183 8.779673 10.450719 10.260123 6.676120 8.843111 7.710799 6.622753 5.821187 4.597161 3.367643 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H18O9</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="2.487566"
                                 y3="1.100399"
                                 z3="-0.080309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.679632"
                                 y3="-1.789117"
                                 z3="0.53111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4658"
                                 y3="2.636915"
                                 z3="-1.835668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.793217"
                                 y3="1.591215"
                                 z3="1.465088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.627555"
                                 y3="-1.689401"
                                 z3="-1.802809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.215834"
                                 y3="0.331096"
                                 z3="2.677558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.759695"
                                 y3="3.022304"
                                 z3="-0.13877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.201035"
                                 y3="-2.73242"
                                 z3="0.94434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.460302"
                                 y3="-2.690962"
                                 z3="-1.364663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.502551"
                                 y3="-0.045039"
                                 z3="0.802233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.955282"
                                 y3="0.910381"
                                 z3="-0.281524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.143951"
                                 y3="-1.524963"
                                 z3="0.507084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.05422"
                                 y3="0.047278"
                                 z3="0.723584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.014915"
                                 y3="0.368411"
                                 z3="2.211931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.866606"
                                 y3="2.002744"
                                 z3="-0.934399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.402014"
                                 y3="2.127324"
                                 z3="-0.634853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.031182"
                                 y3="-1.83842"
                                 z3="-0.70665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.566943"
                                 y3="1.640532"
                                 z3="0.667287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.192592"
                                 y3="1.453438"
                                 z3="0.464928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.338592"
                                 y3="2.462908"
                                 z3="-0.185664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.374885"
                                 y3="2.958001"
                                 z3="-1.489927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.565361"
                                 y3="-2.083356"
                                 z3="-0.563305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.760902"
                                 y3="3.134655"
                                 z3="-1.276726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.452562"
                                 y3="1.079904"
                                 z3="1.724783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.750874"
                                 y3="2.455054"
                                 z3="0.289485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.211813"
                                 y3="-2.158465"
                                 z3="-1.749747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.058728"
                                 y3="-2.211561"
                                 z3="0.704814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.601739"
                                 y3="-2.349391"
                                 z3="-1.668077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.45207"
                                 y3="-2.396894"
                                 z3="0.788333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.227643"
                                 y3="-2.462368"
                                 z3="-0.398362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.708341"
                                 y3="-2.6378"
                                 z3="-0.361815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.434439"
                                 y3="1.904391"
                                 z3="-0.208725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.109228"
                                 y3="0.510825"
                                 z3="-1.300012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.540843"
                                 y3="-1.835156"
                                 z3="-0.476742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.545436"
                                 y3="-2.173513"
                                 z3="1.304046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.427224"
                                 y3="-0.151357"
                                 z3="-0.298888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.524092"
                                 y3="-0.684483"
                                 z3="1.405654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.396434"
                                 y3="1.053485"
                                 z3="1.024903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.927456"
                                 y3="0.221096"
                                 z3="2.313311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.239886"
                                 y3="1.432624"
                                 z3="2.409465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.521459"
                                 y3="-0.236551"
                                 z3="2.986492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.406302"
                                 y3="0.817522"
                                 z3="1.120384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.136638"
                                 y3="3.456431"
                                 z3="-2.31965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.364784"
                                 y3="3.768947"
                                 z3="-1.931866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.293084"
                                 y3="-2.060374"
                                 z3="-2.715889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.550751"
                                 y3="-2.158636"
                                 z3="1.610501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.222523"
                                 y3="-2.408925"
                                 z3="-2.567673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.948285"
                                 y3="-2.476415"
                                 z3="1.75878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.191828"
                                 y3="-2.814381"
                                 z3="0.918403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H18O9/c1-22(2,10-29-18(25)13-5-3-12(4-6-13)17(23)24)11-30-19(26)14-7-8-15-16(9-14)21(28)31-20(15)27/h3-9,23H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,26,27,21,23,19,12,11,30,22,16,20,18,31,17,15,25,24,10,8,9,5,3,7,6,2,1,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:49OOO1OO1O1O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s10;s10;s1s3;s15;s2s5;;s16s18;s18;s16;s17;s20s21;s4s6s18;s4s7s20;s22;s22;s26;s27;s28s29;s8s9s30;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s21;s23;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067291 0.1086929 0.0869630</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= 24753 NPrTT= 128976 LenC2= 20543 LenP2D= 62589.</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= 346 RedAO= T EigKep= 4.85D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 333 334 334 334 334 MxSgAt= 49 MxSgA2= 49.</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">-1523.69061059282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.83632873684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145718144019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.95790534094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121576604099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1522.85181924543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.106086095510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.28077140820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.428952162772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.33936804750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058596639303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34840651426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009038466756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34949773302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001091218760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34957992579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082192774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34959259206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012666265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34949331141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000099280649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34949931994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006008530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34949119318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008126756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950190272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010709537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950223032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950223516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950223614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950223624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.34950223621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1524.34950224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.517376365378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.760108980084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.620106434711e+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=      382516 IEndB=      382516 NGot=   939524096 MDV=   939278283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278283 LenY=   939158126</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523256 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 8.73D+02 1.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.85D+02 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.94D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.41D-03 2.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 4.29D-07 5.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 3.42D-11 5.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 8.08D-15 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 734 with 150 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 265.74 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">381.119 -2.070 184.693 -1.311 -34.246 231.415</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">709.623 -18.475 322.660 -10.479 -133.716 572.722</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">PT12396.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T12:55:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.83754 -18.83046 -18.82071 -18.81835 -18.80523 -18.80486 -18.78425 -18.77502 -18.77417 -10.06650 -10.06623 -10.05547 -10.04762 -10.04570 -9.97384 -9.97303 -9.97267 -9.97156 -9.97020 -9.96428 -9.96369 -9.96027 -9.94937 -9.94932 -9.94866 -9.93389 -9.93368 -9.93336 -9.93240 -9.91354 -9.90135 -1.04945 -1.03310 -1.02443 -1.02165 -1.00985 -0.96829 -0.95529 -0.94514 -0.94390 -0.84250 -0.81075 -0.78022 -0.76108 -0.74002 -0.73381 -0.70381 -0.68044 -0.66541 -0.64269 -0.64195 -0.63459 -0.62674 -0.59213 -0.57900 -0.56193 -0.55798 -0.54109 -0.53322 -0.50778 -0.50197 -0.49704 -0.47943 -0.47424 -0.46570 -0.46077 -0.45411 -0.44700 -0.44035 -0.43554 -0.42487 -0.42287 -0.42017 -0.41692 -0.41166 -0.41036 -0.40887 -0.40705 -0.39961 -0.39859 -0.39216 -0.38896 -0.38689 -0.37890 -0.37363 -0.36391 -0.36102 -0.36060 -0.35592 -0.35569 -0.34477 -0.34228 -0.34152 -0.32974 -0.32475 -0.31997 -0.31540 -0.30258 -0.29845 -0.28560 -0.28447 -0.28132 -0.27951 -0.27754 -0.26648 -0.25817 -0.25616 -0.25309 -0.25271 -0.24677 -0.24284</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.15302 -0.12118 -0.11765 -0.08008 -0.06271 -0.05747 -0.02244 -0.00471 0.01367 0.02301 0.03328 0.03868 0.04456 0.05270 0.07174 0.08179 0.08390 0.08847 0.09466 0.09577 0.10505 0.10617 0.10995 0.11171 0.11994 0.12467 0.12895 0.13210 0.13677 0.13929 0.14329 0.14864 0.14994 0.15342 0.15849 0.16468 0.16543 0.16960 0.17377 0.17714 0.18468 0.18948 0.19266 0.19610 0.20302 0.20360 0.20933 0.21171 0.21504 0.22118 0.22638 0.23326 0.23620 0.24252 0.24951 0.24976 0.25593 0.25995 0.26405 0.26822 0.27450 0.27729 0.28815 0.29049 0.29383 0.29435 0.29951 0.30676 0.31428 0.31720 0.31786 0.32297 0.32541 0.33690 0.33842 0.34343 0.34477 0.34854 0.35333 0.35540 0.36014 0.36503 0.37127 0.37441 0.37977 0.38353 0.38748 0.38859 0.39660 0.39825 0.40038 0.40156 0.40708 0.41666 0.42105 0.42636 0.43222 0.43846 0.44735 0.45657 0.46459 0.47204 0.47610 0.47679 0.48609 0.49486 0.50199 0.50542 0.51111 0.51648 0.52474 0.53613 0.54301 0.55454 0.56427 0.56716 0.58102 0.58857 0.59369 0.60717 0.61283 0.61598 0.62801 0.63988 0.64978 0.65798 0.66077 0.66486 0.67655 0.68247 0.69617 0.71409 0.71902 0.72861 0.73650 0.74438 0.76478 0.77577 0.78169 0.78455 0.78813 0.79035 0.79741 0.81226 0.82627 0.82960 0.83535 0.84749 0.86554 0.86917 0.87844 0.88932 0.90162 0.91271 0.92032 0.92312 0.93752 0.94143 0.95226 0.95474 0.95906 0.96947 0.97450 0.98540 0.99964 1.01041 1.02018 1.02552 1.03955 1.05470 1.06572 1.07376 1.08362 1.08644 1.10696 1.12472 1.13371 1.14810 1.15254 1.15907 1.17302 1.18646 1.19087 1.20773 1.23723 1.25182 1.27166 1.28488 1.30905 1.32165 1.37669 1.37997 1.40066 1.44178 1.50965 1.58037 1.60613 1.65969 1.69389 1.71614 1.73070 1.74523 1.79008 1.80887 22.21760 22.25284 22.42726 22.44321 22.45554 22.47155 22.47767 22.50240 22.54179 22.55781 22.56669 22.58778 22.60478 22.61064 22.62199 22.64770 22.65324 22.66233 22.69061 22.71972 22.75956 22.76628 41.45293 41.46970 41.49535 41.50911 41.52481 41.53350 41.53749 41.54383 41.56351</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O 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 H H 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="49">-0.296946 -0.279920 -0.232727 -0.231697 -0.256766 -0.167123 -0.149382 -0.430065 -0.241972 0.278549 -0.317809 -0.353405 -0.734349 -0.707369 0.196412 0.259928 0.201038 0.163653 -0.407481 0.154940 -0.345948 0.261614 -0.348901 0.137717 0.133339 -0.354396 -0.353593 -0.348767 -0.301024 0.247529 0.114624 0.240061 0.261719 0.242799 0.224931 0.225277 0.224200 0.228976 0.245150 0.215104 0.209585 0.301626 0.287116 0.279650 0.278280 0.282596 0.278380 0.293015 0.391829</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.296946 -0.279920 -0.232727 -0.231697 -0.256766 -0.167123 -0.149382 -0.038236 -0.241972 0.278549 0.183970 0.114325 -0.055896 -0.037529 0.196412 0.259928 0.201038 0.163653 -0.105855 0.154940 -0.058831 0.261614 -0.069250 0.137717 0.133339 -0.076116 -0.070997 -0.070387 -0.008009 0.247529 0.114624</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">2.48786555e+00 5.36258775e-02 4.91245478e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.81119193e+02 -2.06981986e+00 1.84692774e+02 -1.31073305e+00 -3.42457591e+01 2.31414654e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7748 -4.4964 -2.3158 -0.0009 -0.0007 -0.0005 7.3895 13.7721 29.2753</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">6.6669 13.5151 29.2694 33.4507 34.0002 51.1362 55.2372 74.0060 83.1545 85.8278 93.3728 112.8542 134.5827 144.7275 161.5615 178.6495 183.4869 197.7318 208.7190 217.8532 221.8961 242.4001 253.0444 262.8220 270.2212 281.7371 289.8770 319.6114 351.3003 369.9665 394.6815 407.1403 417.3207 422.8898 431.6961 454.5290 457.7031 469.8000 492.8775 513.1866 524.0341 562.4430 580.8901 593.1722 604.3490 621.4274 628.7338 638.5131 650.7450 668.7277 681.9075 701.8260 724.5461 724.7505 737.5717 741.4710 769.1165 773.7579 778.7044 784.2161 805.6305 877.2684 883.1637 887.3411 888.4337 894.1109 903.0637 925.9979 936.4142 949.4503 952.6846 953.9951 1004.3914 1009.0226 1013.4568 1014.4465 1015.1835 1024.4339 1029.6695 1032.4587 1053.5885 1061.6720 1085.8264 1116.9086 1147.9259 1165.5160 1170.8424 1186.0011 1192.5328 1196.8515 1220.0616 1243.7203 1257.3524 1272.5800 1292.0960 1301.8719 1316.1716 1325.4984 1351.8380 1369.1376 1381.7916 1387.1135 1399.0850 1404.3759 1408.9976 1434.6841 1443.8615 1454.1825 1468.6777 1469.0171 1470.9809 1482.2793 1491.1213 1494.2206 1569.7606 1598.2571 1614.6503 1621.2301 1622.4488 1624.6211 1640.3151 1695.5435 1750.0233 2978.6140 2985.7377 3003.2711 3015.8605 3072.2162 3074.6535 3076.2630 3084.2421 3093.4843 3104.6512 3154.1212 3159.9654 3171.2675 3172.3569 3177.6217 3190.3654 3192.6274 3534.7214</array>
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                  <bond atomRefs2="a30 a31" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
