<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.0817"
                        y3="-0.6918"
                        z3="0.4806"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3606"
                        y3="0.7740"
                        z3="-0.0776"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.5114"
                        y3="0.7972"
                        z3="-2.4838"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.6579"
                        y3="-0.7650"
                        z3="-0.3571"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.8931"
                        y3="-2.4314"
                        z3="2.4398"/>
                  <atom elementType="O" id="a6" x3="2.3306" y3="3.2311" z3="1.1363"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.1773"
                        y3="-2.5746"
                        z3="-0.3848"/>
                  <atom elementType="O" id="a8" x3="4.5453" y3="2.1431" z3="0.4489"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.8360"
                        y3="1.2083"
                        z3="-0.2167"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.2106"
                        y3="2.3766"
                        z3="-1.6000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.9625"
                        y3="0.7180"
                        z3="-1.1672"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4535"
                        y3="0.9758"
                        z3="-1.2431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.2555"
                        y3="-0.6712"
                        z3="-0.5928"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.4783"
                        y3="-0.8924"
                        z3="0.7085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7717"
                        y3="0.6466"
                        z3="0.0903"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.6483"
                        y3="-2.3090"
                        z3="1.2482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.6639"
                        y3="0.4812"
                        z3="1.1273"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1971"
                        y3="0.6283"
                        z3="0.8994"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9318"
                        y3="-0.3290"
                        z3="0.2593"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.5549"
                        y3="-0.4662"
                        z3="0.4717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.5506"
                        y3="0.9040"
                        z3="0.4764"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.4202"
                        y3="1.8588"
                        z3="1.1156"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.7922"
                        y3="1.9998"
                        z3="0.9054"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.7200"
                        y3="-1.4933"
                        z3="-0.1939"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.1722"
                        y3="-1.3348"
                        z3="-0.4135"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.7909"
                        y3="-0.1019"
                        z3="-0.1959"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.0028"
                        y3="1.0624"
                        z3="0.2571"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.1680"
                        y3="0.0351"
                        z3="-0.4077"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.9304"
                        y3="-2.4305"
                        z3="-0.8428"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.9201"
                        y3="-1.0596"
                        z3="-0.8353"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.3026"
                        y3="-2.2896"
                        z3="-1.0524"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.4603"
                        y3="1.4876"
                        z3="-0.5625"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0183"
                        y3="0.3577"
                        z3="-2.0391"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.9944"
                        y3="-1.4353"
                        z3="-1.3350"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.8083"
                        y3="-0.1914"
                        z3="1.4872"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.0993"
                        y3="1.3389"
                        z3="0.8785"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2769"
                        y3="-3.0557"
                        z3="0.5386"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.6947"
                        y3="-2.5299"
                        z3="1.4773"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.5931"
                        y3="2.9880"
                        z3="-0.8794"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7154"
                        y3="2.6016"
                        z3="-2.4568"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.4625"
                        y3="0.6071"
                        z3="-2.4135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.8918"
                        y3="-0.1149"
                        z3="0.3272"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.8781"
                        y3="-0.5404"
                        z3="1.4642"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.9931"
                        y3="1.1614"
                        z3="1.9232"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.9671"
                        y3="-2.2277"
                        z3="2.2236"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.0609"
                        y3="-1.4204"
                        z3="0.3042"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.1738"
                        y3="2.7077"
                        z3="1.4470"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.4728"
                        y3="-3.4002"
                        z3="-1.0192"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.9895"
                        y3="-0.9611"
                        z3="-1.0021"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.8902"
                        y3="-3.1403"
                        z3="-1.3854"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.6336"
                        y3="3.8443"
                        z3="1.4258"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.2305"
                        y3="1.9059"
                        z3="0.0748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a51" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 1 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.2259999999997</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/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/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-9524.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=000149170.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 16 16 16 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">14 15 15 17 11 41 13 42 16 45 23 51 24 27 28 52 12 39 40 12 13 32 15 33 14 34 16 35 36 37 38 18 43 44 20 22 20 21 24 46 23 27 23 47 25 26 29 27 28 30 31 48 31 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4292 1.4282 1.4268 1.4223 1.4286 0.9725 1.4252 0.9724 1.4161 0.9725 1.3636 0.9724 1.2248 1.2243 1.3635 0.9686 1.4658 1.0195 1.0196 1.5327 1.5316 1.0981 1.5334 1.0978 1.5318 1.0968 1.5254 1.0985 1.099 1.095 1.0937 1.4917 1.0968 1.0975 1.3951 1.3935 1.3999 1.3965 1.4772 1.0875 1.4 1.4772 1.3952 1.0878 1.4772 1.3965 1.3999 1.4771 1.4 1.3953 1.3952 1.0867 1.3933 1.0868 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 15 11 13 16 23 28 12 12 39 3 3 3 12 12 13 10 10 10 11 11 15 4 4 4 11 11 14 1 1 1 13 13 16 1 1 1 2 2 12 5 5 5 14 14 37 2 2 2 18 18 43 17 17 20 20 20 21 18 18 19 19 19 23 18 18 23 6 6 21 7 7 19 24 24 26 25 25 27 8 8 21 9 9 26 25 25 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 3 4 5 6 9 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 15 15 15 16 16 16 16 16 16 17 17 17 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="94">15 17 41 42 45 51 52 39 40 40 12 13 32 13 32 32 11 15 33 15 33 33 11 14 34 14 34 34 13 16 35 16 35 35 2 12 36 12 36 36 14 37 38 37 38 38 18 43 44 43 44 44 20 22 22 21 24 24 19 46 46 23 27 27 23 47 47 21 22 22 19 25 25 26 29 29 27 28 28 21 26 26 26 30 30 31 48 48 31 49 49 30 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">112.7811 111.4934 107.3565 108.0034 107.6161 109.6832 110.8292 109.806 109.4786 106.0139 108.8627 108.809 107.126 111.0682 110.8368 110.0269 109.6294 110.0731 107.2077 111.0134 109.3603 109.4751 108.058 110.443 107.4773 110.6422 109.426 110.7016 109.8811 107.1971 108.4831 112.2177 110.9555 107.9591 109.3 110.0186 109.2458 108.5579 108.8421 110.8472 108.5757 107.7874 108.4521 111.4809 111.6104 108.8152 109.3869 110.8727 109.8666 109.318 110.1593 107.2136 119.9674 119.9314 120.1011 119.9172 119.6097 120.4731 119.9856 119.3891 120.6252 119.9114 120.4772 119.6114 120.0986 119.6344 120.2669 123.0104 117.0036 119.9861 120.478 120.4729 119.0491 120.4704 119.6063 119.9233 120.4837 119.908 119.6083 120.464 120.4895 119.0465 123.0184 116.9954 119.9861 119.9795 121.343 118.6776 120.0967 120.419 119.4843 120.1063 119.9333 119.9604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">15 15 15 14 14 14 17 17 17 15 15 15 41 41 41 42 42 42 45 45 45 51 51 52 52 39 39 39 40 40 40 3 3 3 13 13 13 32 32 32 3 3 3 12 12 12 32 32 32 10 10 10 11 11 11 33 33 33 4 4 4 11 11 11 34 34 34 1 1 1 13 13 13 35 35 35 2 2 43 43 44 44 17 17 22 22 17 17 20 20 21 21 24 24 20 20 24 24 20 20 21 21 19 19 27 27 19 19 23 23 18 18 47 47 7 7 19 19 24 24 29 29 24 24 26 26 25 25 28 28 25 25 27 27 9 9 26 26 25 25 48 48 28 28 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">14 14 14 15 15 15 15 15 15 17 17 17 11 11 11 13 13 13 16 16 16 23 23 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 27 27 27 27 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">13 16 35 2 12 36 1 12 36 18 43 44 12 13 32 11 14 34 14 37 38 21 22 26 30 11 15 33 11 15 33 10 15 33 10 15 33 10 15 33 4 14 34 4 14 34 4 14 34 1 2 36 1 2 36 1 2 36 1 16 35 1 16 35 1 16 35 5 37 38 5 37 38 5 37 38 20 22 20 22 20 22 19 46 19 46 23 47 23 47 18 46 18 46 23 27 23 27 7 25 7 25 6 22 6 22 8 26 8 26 6 21 6 21 26 29 26 29 27 28 27 28 31 48 31 48 8 21 8 21 9 30 9 30 31 49 31 49 30 50 30 50 29 50 29 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">63.34 -174.4632 -58.118 178.2593 -62.6307 59.2656 -59.9907 179.998 59.2532 179.9972 59.3659 -58.9638 178.5059 57.3294 -61.586 -64.2891 56.8588 177.715 -58.228 62.6711 -179.6761 -179.988 0.0127 -0.1665 179.7666 61.9047 -60.4842 -179.4809 -54.0971 -176.4859 64.5174 68.8007 -169.372 -48.4728 -171.4153 -49.588 71.3112 -48.7798 73.0475 -166.0533 -69.0386 169.9373 47.7012 171.1454 50.1213 -72.1148 48.0429 -72.9812 164.7827 176.2068 -64.2304 55.2671 54.6389 174.2017 -66.3008 -66.1927 53.3701 172.8676 -175.4549 65.3806 -55.489 -55.8556 -175.0201 64.1103 65.6308 -53.5337 -174.4032 58.8057 -59.7871 178.2963 179.5328 60.94 -60.9766 -57.8852 -176.478 61.6054 -90.0015 90.0709 31.5726 -148.355 149.1373 -30.7903 -179.9205 0.2231 0.007 -179.8494 179.9069 -0.2034 -0.0206 179.869 0.0158 179.8704 -179.9851 -0.1305 -0.0249 179.9546 179.976 -0.0445 0.0276 -179.969 -179.9733 0.0301 -179.9879 0.0113 0.0324 -179.9683 -179.9204 0.0362 0.0591 -179.9843 -179.9892 0.0114 0.1218 -179.8775 179.9964 -0.0039 -0.007 179.9927 -0.0007 -179.9998 179.9996 0.0005 -179.9878 0.0014 0.0119 -179.9989 179.9434 -0.0132 -0.0574 179.986 179.9157 -0.0155 -0.0835 179.9854 -179.9171 0.0519 0.0181 179.9872 -0.0093 179.9933 -179.9988 0.0038 -0.0057 179.9917 -179.975 0.0224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">305</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 135135 LenC2= 18932 LenP2D= 57282.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 1.28D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 33 out of a maximum of 305</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="150">0.00177 0.00274 0.00419 0.00520 0.00556 0.00921 0.01013 0.01117 0.01332 0.01361 0.01388 0.01475 0.01637 0.01732 0.01768 0.01806 0.01860 0.01910 0.02036 0.02081 0.02118 0.02124 0.02129 0.02141 0.02157 0.02160 0.02162 0.02167 0.02181 0.02344 0.02759 0.02799 0.02967 0.03240 0.03323 0.03694 0.04172 0.04533 0.04775 0.04846 0.05131 0.05368 0.05432 0.05630 0.05877 0.05960 0.06607 0.06913 0.07012 0.07276 0.07345 0.08239 0.09331 0.09847 0.11327 0.11548 0.11640 0.12183 0.13845 0.14903 0.15079 0.15515 0.15687 0.15942 0.15967 0.16000 0.16005 0.16044 0.16142 0.16307 0.16361 0.16694 0.16788 0.17821 0.19252 0.19601 0.20920 0.21640 0.22008 0.22168 0.22522 0.23146 0.23648 0.23714 0.23862 0.24268 0.24947 0.24999 0.25011 0.25081 0.26033 0.26276 0.27111 0.28322 0.29292 0.29494 0.29801 0.30244 0.31800 0.33380 0.33619 0.33712 0.33852 0.33954 0.34007 0.34082 0.34108 0.34259 0.34289 0.34552 0.34751 0.35095 0.35153 0.35188 0.35202 0.35254 0.35561 0.36631 0.36742 0.38909 0.39327 0.39982 0.40127 0.41247 0.41659 0.41905 0.42241 0.42788 0.43865 0.44342 0.44505 0.44788 0.45388 0.45721 0.46007 0.46130 0.46539 0.46608 0.48661 0.49228 0.52375 0.52743 0.52875 0.52900 0.52961 0.59985 0.63612 0.83485 0.85352 0.92381</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.48650207D-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">0.00165594 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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">0.000062 0.000010 0.006474 0.001656</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.004963e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">14 15 15 17 11 41 13 42 16 45 23 51 24 27 28 52 12 39 40 12 13 32 15 33 14 34 16 35 36 37 38 18 43 44 20 22 20 21 24 46 23 27 23 47 25 26 29 27 28 30 31 48 31 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4817 1.487 1.4266 1.4727 1.4614 0.9939 1.4804 0.9935 1.4618 0.9922 1.3913 0.9936 1.2734 1.2985 1.3704 1.0443 1.4822 1.0304 1.0272 1.5485 1.5388 1.1214 1.5483 1.1052 1.5402 1.104 1.5326 1.1167 1.1171 1.1103 1.1013 1.5234 1.1044 1.1078 1.414 1.4068 1.4096 1.437 1.5027 1.0955 1.4307 1.4778 1.4172 1.1009 1.489 1.4288 1.4096 1.4741 1.4392 1.4223 1.4175 1.0937 1.4052 1.0938 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 15 11 13 16 23 28 12 12 39 3 3 3 12 12 13 10 10 10 11 11 15 4 4 4 11 11 14 1 1 1 13 13 16 1 1 1 2 2 12 5 5 5 14 14 37 2 2 2 18 18 43 17 17 20 20 20 21 18 18 19 19 19 23 18 18 23 6 6 21 7 7 19 24 24 26 25 25 27 8 8 21 9 9 26 25 25 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 3 4 5 6 9 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 15 15 15 16 16 16 16 16 16 17 17 17 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="94">15 17 41 42 45 51 52 39 40 40 12 13 32 13 32 32 11 15 33 15 33 33 11 14 34 14 34 34 13 16 35 16 35 35 2 12 36 12 36 36 14 37 38 37 38 38 18 43 44 43 44 44 20 22 22 21 24 24 19 46 46 23 27 27 23 47 47 21 22 22 19 25 25 26 29 29 27 28 28 21 26 26 26 30 30 31 48 48 31 49 49 30 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">114.2523 114.849 107.2983 109.1112 107.0592 109.4265 106.2056 111.6681 110.6702 109.2611 107.0381 111.0589 109.8592 113.4754 108.1764 107.1845 112.1326 111.2768 108.3292 109.7902 108.4748 106.6341 109.6035 113.079 103.7563 109.996 109.947 110.2882 108.0635 105.0698 109.4182 114.1647 110.4688 109.4402 105.819 110.9662 108.2215 108.4318 112.009 111.2754 110.8409 111.5092 106.1282 108.8931 110.406 109.0307 112.0504 104.3914 110.636 110.4198 111.183 107.8754 120.7985 119.9469 119.2433 121.3785 117.1181 121.5026 120.4366 121.9186 117.6447 117.1543 119.7321 123.1133 120.8698 118.925 120.1745 120.0474 119.0358 120.9164 120.6751 121.5377 117.7872 119.9588 119.4294 120.6118 122.0603 118.8908 119.0488 122.0915 118.9501 118.9584 121.7018 118.4342 119.8639 119.8292 118.4963 121.6745 120.0267 118.0939 121.8794 120.7776 119.8031 119.4193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">15 15 15 14 14 14 17 17 17 15 15 15 41 41 41 42 42 42 45 45 45 51 51 52 52 39 39 39 40 40 40 3 3 3 13 13 13 32 32 32 3 3 3 12 12 12 32 32 32 10 10 10 11 11 11 33 33 33 4 4 4 11 11 11 34 34 34 1 1 1 13 13 13 35 35 35 2 2 43 43 44 44 17 17 22 22 17 17 20 20 21 21 24 24 20 20 24 24 20 20 21 21 19 19 27 27 19 19 23 23 18 18 47 47 7 7 19 19 24 24 29 29 24 24 26 26 25 25 28 28 25 25 27 27 9 9 26 26 25 25 48 48 28 28 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">14 14 14 15 15 15 15 15 15 17 17 17 11 11 11 13 13 13 16 16 16 23 23 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 27 27 27 27 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">13 16 35 2 12 36 1 12 36 18 43 44 12 13 32 11 14 34 14 37 38 21 22 26 30 11 15 33 11 15 33 10 15 33 10 15 33 10 15 33 4 14 34 4 14 34 4 14 34 1 2 36 1 2 36 1 2 36 1 16 35 1 16 35 1 16 35 5 37 38 5 37 38 5 37 38 20 22 20 22 20 22 19 46 19 46 23 47 23 47 18 46 18 46 23 27 23 27 7 25 7 25 6 22 6 22 8 26 8 26 6 21 6 21 26 29 26 29 27 28 27 28 31 48 31 48 8 21 8 21 9 30 9 30 31 49 31 49 30 50 30 50 29 50 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">61.7251 -176.0168 -58.605 -176.4611 -59.0424 63.3177 -82.8332 158.06 34.8816 -83.1238 157.3672 41.5659 166.4446 42.0798 -76.3243 -70.3048 52.811 172.3064 -56.6755 64.82 -176.5728 179.312 -0.904 0.0083 -179.9704 39.7681 -83.6422 159.4456 -82.188 154.4017 37.4895 62.4655 -173.2933 -57.1269 -174.6579 -50.4168 65.7496 -55.8666 68.3746 -175.4591 -59.8286 175.2527 53.6114 179.5386 54.6198 -67.0214 60.1786 -64.7401 173.6186 175.2489 -68.9392 54.6807 50.5118 166.3238 -70.0564 -66.8101 49.0018 172.6217 179.6745 63.1825 -60.6556 -57.4273 -173.9194 62.2426 64.0103 -52.4818 -176.3198 62.7286 -60.2922 -179.9645 -179.0575 57.9217 -61.7506 -54.6681 -177.689 62.6387 167.9869 -13.2425 -76.1045 102.6661 43.6008 -137.6286 178.383 -1.5917 -0.3961 179.6292 -178.5441 3.4702 0.2456 -177.7401 0.2902 -179.734 179.9679 -0.0564 -0.0283 179.7993 -179.6918 0.1358 -0.0014 -179.9509 179.6759 -0.2736 179.6565 -0.1234 -0.1647 -179.9446 -179.8947 0.1012 -0.078 179.918 -179.7668 0.0152 -1.8062 177.9758 -179.7751 0.1775 0.1739 -179.8735 0.059 179.9431 -179.893 -0.009 -179.961 0.0555 -0.0087 -179.9922 179.7943 -0.2018 -0.0896 179.9144 -179.9481 0.0304 -0.0605 179.918 179.9448 -0.0481 -0.0344 179.9727 0.005 -179.9854 179.988 -0.0024 0.0167 -179.9929 -179.9907</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.0817"
                                 y3="-0.6918"
                                 z3="0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3606"
                                 y3="0.7740"
                                 z3="-0.0776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.5114"
                                 y3="0.7972"
                                 z3="-2.4838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.6579"
                                 y3="-0.7650"
                                 z3="-0.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.8931"
                                 y3="-2.4314"
                                 z3="2.4398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.3306" y3="3.2311" z3="1.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.1773"
                                 y3="-2.5746"
                                 z3="-0.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.5453" y3="2.1431" z3="0.4489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.8360"
                                 y3="1.2083"
                                 z3="-0.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.2106"
                                 y3="2.3766"
                                 z3="-1.6000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.9625"
                                 y3="0.7180"
                                 z3="-1.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4535"
                                 y3="0.9758"
                                 z3="-1.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.2555"
                                 y3="-0.6712"
                                 z3="-0.5928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.4783"
                                 y3="-0.8924"
                                 z3="0.7085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7717"
                                 y3="0.6466"
                                 z3="0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.6483"
                                 y3="-2.3090"
                                 z3="1.2482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.6639"
                                 y3="0.4812"
                                 z3="1.1273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.1971"
                                 y3="0.6283"
                                 z3="0.8994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.9318"
                                 y3="-0.3290"
                                 z3="0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.5549"
                                 y3="-0.4662"
                                 z3="0.4717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.5506"
                                 y3="0.9040"
                                 z3="0.4764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.4202"
                                 y3="1.8588"
                                 z3="1.1156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.7922"
                                 y3="1.9998"
                                 z3="0.9054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.7200"
                                 y3="-1.4933"
                                 z3="-0.1939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.1722"
                                 y3="-1.3348"
                                 z3="-0.4135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.7909"
                                 y3="-0.1019"
                                 z3="-0.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.0028"
                                 y3="1.0624"
                                 z3="0.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.1680"
                                 y3="0.0351"
                                 z3="-0.4077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.9304"
                                 y3="-2.4305"
                                 z3="-0.8428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.9201"
                                 y3="-1.0596"
                                 z3="-0.8353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.3026"
                                 y3="-2.2896"
                                 z3="-1.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.4603"
                                 y3="1.4876"
                                 z3="-0.5625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.0183"
                                 y3="0.3577"
                                 z3="-2.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.9944"
                                 y3="-1.4353"
                                 z3="-1.3350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.8083"
                                 y3="-0.1914"
                                 z3="1.4872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.0993"
                                 y3="1.3389"
                                 z3="0.8785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2769"
                                 y3="-3.0557"
                                 z3="0.5386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.6947"
                                 y3="-2.5299"
                                 z3="1.4773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.5931"
                                 y3="2.9880"
                                 z3="-0.8794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.7154"
                                 y3="2.6016"
                                 z3="-2.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.4625"
                                 y3="0.6071"
                                 z3="-2.4135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.8918"
                                 y3="-0.1149"
                                 z3="0.3272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.8781"
                                 y3="-0.5404"
                                 z3="1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.9931"
                                 y3="1.1614"
                                 z3="1.9232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.9671"
                                 y3="-2.2277"
                                 z3="2.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.0609"
                                 y3="-1.4204"
                                 z3="0.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.1738"
                                 y3="2.7077"
                                 z3="1.4470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.4728"
                                 y3="-3.4002"
                                 z3="-1.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.9895"
                                 y3="-0.9611"
                                 z3="-1.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.8902"
                                 y3="-3.1403"
                                 z3="-1.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.6336"
                                 y3="3.8443"
                                 z3="1.4258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.2305"
                                 y3="1.9059"
                                 z3="0.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a51" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2259999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3244423 0.0522105 0.0489970</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.77720 -18.76569 -18.76123 -18.75859 -13.98138 -10.02110 -10.00027 -9.99382 -9.99364 -9.98124 -9.97452 -9.97055 -9.97008 -9.95903 -9.95203 -9.94604 -9.93717 -9.93485 -9.93445 -9.92943 -9.92777 -9.92545 -9.92105 -9.91843 -9.91519 -9.91184 -1.02201 -1.01448 -1.00213 -0.99105 -0.98142 -0.97640 -0.96819 -0.96104 -0.94833 -0.83355 -0.82312 -0.80701 -0.75636 -0.73547 -0.72296 -0.70873 -0.70728 -0.69781 -0.66720 -0.63351 -0.62510 -0.61280 -0.60425 -0.58460 -0.57652 -0.57281 -0.56355 -0.54932 -0.52079 -0.51034 -0.50833 -0.50424 -0.49083 -0.48330 -0.47913 -0.47395 -0.47077 -0.46127 -0.44772 -0.44439 -0.43248 -0.43051 -0.42571 -0.42136 -0.41353 -0.41222 -0.40639 -0.39807 -0.39457 -0.38980 -0.38559 -0.38277 -0.37762 -0.37732 -0.37507 -0.36054 -0.35326 -0.35171 -0.34622 -0.33981 -0.33522 -0.32825 -0.31988 -0.31607 -0.31013 -0.30632 -0.30358 -0.30118 -0.29745 -0.28640 -0.27040 -0.25929 -0.25166 -0.25010 -0.24141 -0.23314 -0.22312 -0.22257 -0.22097 -0.21135 -0.20841 -0.18921</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.13169 -0.08336 -0.05989 -0.03646 0.00129 0.00502 0.01895 0.02241 0.02942 0.03970 0.05111 0.06654 0.06980 0.07984 0.08673 0.09139 0.09312 0.10075 0.10998 0.11408 0.11707 0.11917 0.11994 0.12445 0.13444 0.13577 0.14439 0.14827 0.15557 0.15573 0.15819 0.15889 0.16840 0.17264 0.17939 0.18505 0.18727 0.19104 0.19463 0.19741 0.20212 0.20492 0.20796 0.20952 0.21093 0.22319 0.22658 0.22975 0.23541 0.23708 0.24664 0.25219 0.25811 0.26513 0.26760 0.27124 0.27396 0.27988 0.28230 0.29215 0.29699 0.29791 0.31098 0.31470 0.31691 0.32455 0.32552 0.33511 0.33730 0.33997 0.34378 0.34719 0.35172 0.35685 0.36048 0.36297 0.36741 0.37188 0.37738 0.37925 0.38384 0.38508 0.38812 0.39029 0.39343 0.39767 0.40242 0.40373 0.40801 0.41323 0.41536 0.42405 0.43824 0.44080 0.44584 0.45306 0.45701 0.46912 0.47443 0.48024 0.48990 0.49466 0.50184 0.51060 0.51162 0.52070 0.52862 0.53310 0.53651 0.54735 0.54891 0.55933 0.56681 0.58453 0.58708 0.59604 0.60124 0.61478 0.62872 0.63244 0.64457 0.64779 0.65813 0.66351 0.68054 0.68814 0.69666 0.69889 0.70289 0.71683 0.72932 0.73519 0.75673 0.76414 0.76783 0.77513 0.78384 0.78684 0.80879 0.81269 0.81706 0.82363 0.83422 0.83873 0.84611 0.85593 0.85690 0.87014 0.87168 0.88154 0.89041 0.90677 0.91608 0.92550 0.92749 0.93858 0.94463 0.95399 0.95900 0.96522 0.97387 0.98734 0.99670 1.00049 1.01109 1.02064 1.02394 1.03538 1.03894 1.05389 1.06511 1.07477 1.08120 1.09862 1.10069 1.10744 1.11968 1.12843 1.13240 1.15588 1.16360 1.16760 1.17165 1.18081 1.18877 1.19966 1.22638 1.23813 1.25784 1.27872 1.30119 1.30967 1.35188 1.35969 1.40406 1.43952 1.46160 1.47091 1.53819 1.64985 1.65934 1.67580 1.71463 1.74029 1.75628 1.76129 1.80110 1.85988 22.24974 22.40424 22.43279 22.49905 22.52118 22.54165 22.54385 22.56174 22.59613 22.60371 22.61030 22.63496 22.64078 22.65396 22.66262 22.70809 22.72809 22.73433 22.74722 22.81183 22.81827 31.49266 41.47142 41.49765 41.50876 41.52560 41.53202 41.53686 41.55105 41.57593 41.57796</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.9867 -176.9777 -187.3570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-34.2918 -7.3859 14.2088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7871 -2.2039 -12.5832 -34.2918 -7.3859 14.2088</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 y3="-1.022815"
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                                 x3="1.895995"
                                 y3="-0.957714"
                                 z3="-0.162197">
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                           </atom>
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                                 id="a20"
                                 x3="0.68315"
                                 y3="-1.650778"
                                 z3="-0.350688">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="2.059799"
                                 y3="0.398603"
                                 z3="-0.607826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.273032"
                                 y3="0.305495"
                                 z3="-1.437309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.014319"
                                 z3="-1.251021">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.006217"
                                 y3="-1.695989"
                                 z3="0.530961">
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                              </property>
                           </atom>
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                                 x3="4.293741"
                                 y3="-0.977504"
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                              <property dictRef="g:atomicType">
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                                 x3="4.439719"
                                 y3="0.370225"
                                 z3="0.287487">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.345961"
                                 y3="1.092193"
                                 z3="-0.387431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.04324"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.35941"
                                 y3="-1.638174"
                                 z3="1.382995">
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                              </property>
                           </atom>
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                                 x3="6.760195"
                                 y3="0.363656"
                                 z3="1.152432">
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                                 y3="-0.96194"
                                 z3="1.586078">
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                              </property>
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                                 id="a33"
                                 x3="-4.718618"
                                 y3="0.733978"
                                 z3="-2.048074">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-6.816053"
                                 y3="0.192588"
                                 z3="-0.385032">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.723639"
                                 y3="-0.328647"
                                 z3="1.857993">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.782158"
                                 y3="0.037165"
                                 z3="0.255964">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.81574"
                                 y3="-2.189138"
                                 z3="0.550523">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.914939"
                                 y3="-1.542114"
                                 z3="2.22824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.860261"
                                 y3="2.640693"
                                 z3="-0.746385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.548784"
                                 y3="2.685908"
                                 z3="-2.275716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.692361"
                                 y3="2.897221"
                                 z3="-0.197512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.556183"
                                 y3="1.370817"
                                 z3="2.231865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.597713"
                                 y3="-2.48063"
                                 z3="-2.077825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.006274"
                                 y3="-2.359677"
                                 z3="-0.341061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.738555"
                                 y3="-3.163456"
                                 z3="1.281697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.624004"
                                 y3="-2.681059"
                                 z3="0.01697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.137945"
                                 y3="0.801811"
                                 z3="-1.903828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.209887"
                                 y3="-2.669677"
                                 z3="1.714274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.700622"
                                 y3="0.90241"
                                 z3="1.29962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.416244"
                                 y3="-1.475677"
                                 z3="2.086298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.172856"
                                 y3="2.590569"
                                 z3="-2.128193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.00393"
                                 y3="2.643414"
                                 z3="-0.353421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a51" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2259999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2985285 0.0578001 0.0520004</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= 327 328 329 329 329 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 135135 LenC2= 19380 LenP2D= 58554.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 1.37D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 324 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1542.12898080609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.30243625330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173455447210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.50830127108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205865017786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.09717223845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.411129032630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.17527089762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.078098659163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.60282688546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427555987844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.64221040760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039383522135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65047475847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008264350879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65111974256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000644984089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65117652686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056784296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65118438506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007858199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65122589995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041514895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125259126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026691302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65124532650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007264754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125366089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008334388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125398127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125398512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125398528</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">-1542.65125398523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.65125398539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</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">-1542.65125399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.538070363083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.611960564622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.530749656001e+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=      394590 IEndB=      394590 NGot=   939524096 MDV=   939270403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270403 LenY=   939146058</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">-2.25111660e+00 1.19415310e+00 8.91113208e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 8 8 8 8 8 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020027178 -0.021271444 0.003616039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012219335 -0.000235170 -0.025193788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011213643 0.009485625 -0.023973855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028175547 -0.018883884 -0.009704524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010063 -0.007810899 0.035399779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026645677 0.008523951 -0.002136790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032119264 -0.060700867 -0.010250267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044039773 0.073433129 0.011663354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032916627 -0.013889967 -0.009528486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719701 0.007829412 -0.002539547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010547146 -0.022940627 0.005014582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585957 0.014484361 -0.006102816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016198133 0.012155997 0.006211242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018789555 -0.012744354 -0.006659727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006942854 0.012999507 -0.020675328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158908 0.001193112 -0.010646610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010836431 -0.007539339 0.022908884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006452531 0.002412399 0.000584911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009648468 -0.004290066 0.000000703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001016869 -0.009112968 -0.001941013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024420602 0.007578920 -0.002276502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008621004 -0.006623124 0.000667268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014666053 0.006678716 0.003636897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022013848 0.035478668 0.005527737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606770 -0.010972844 -0.002539350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017119443 0.013713068 0.006701065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030288796 -0.060942649 -0.010616774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013459366 0.009107978 -0.000149110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006639661 -0.012069197 -0.001976671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015217486 -0.010233975 -0.005409801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203774 -0.001866963 -0.001381936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022032 0.006822560 0.015446229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299766 -0.006397123 0.000064704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587065 -0.002982174 -0.002443683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942919 0.008273424 0.007641773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007663991 0.008283515 0.011834855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702681 -0.003142438 -0.014532015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004129621 0.001303145 0.001328516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505830 0.008767786 0.010372390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394150 0.000430948 -0.012610487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017037922 -0.004971956 -0.002313683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008141780 0.010278864 0.013143675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002271353 -0.006584408 0.001390704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003571691 0.006812872 0.008185459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016059949 0.003522042 -0.001277706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251078 -0.005348751 -0.001897421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937282 0.005657968 0.001757122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007296428 -0.001857978 0.000783169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004305759 0.004792888 0.000488919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550502 -0.004098958 -0.001755410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010839228 0.012770630 0.004949080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025551119 0.024720639 0.011214246</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073433129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015326742</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70223244220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70225743074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024988543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70225369124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003739500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70247038836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216697119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248648455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016096186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248570263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000781920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248661299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000910357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248666963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248667114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248667139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248667136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248667138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1542.70248667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.535694074053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.627746786335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.540057198281e+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=      394590 IEndB=      394590 NGot=   939524096 MDV=   939270403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270403 LenY=   939146058</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">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.813008 -18.801925 -18.798649 -18.796270 -18.782929 -18.781412 -18.770458 -18.767331 -18.762991 -14.008002 -10.024915 -10.006478 -10.000694 -9.999791 -9.987684 -9.983663 -9.982833 -9.982028 -9.974575 -9.963274 -9.959181 -9.947115 -9.945205 -9.944182 -9.936983 -9.935495 -9.930280 -9.925933 -9.925486 -9.923701 -9.920692 -0.999799 -0.997245 -0.982255 -0.974378 -0.956588 -0.950571 -0.948005 -0.947793 -0.930385 -0.837514 -0.814090 -0.797948 -0.750556 -0.736974 -0.721818 -0.709460 -0.702059 -0.693468 -0.667530 -0.638605 -0.623091 -0.609289 -0.601372 -0.576576 -0.575667 -0.564263 -0.561578 -0.541205 -0.518623 -0.504537 -0.499992 -0.496107 -0.485946 -0.478722 -0.476170 -0.466353 -0.462735 -0.454475 -0.443820 -0.438087 -0.436403 -0.433388 -0.428742 -0.418385 -0.413206 -0.410155 -0.401422 -0.399459 -0.390925 -0.384379 -0.380876 -0.377868 -0.375970 -0.369345 -0.365634 -0.365230 -0.351043 -0.350500 -0.346464 -0.341654 -0.334616 -0.332360 -0.322592 -0.311151 -0.310203 -0.309403 -0.305950 -0.299958 -0.295643 -0.290924 -0.273456 -0.255768 -0.253776 -0.251119 -0.247762 -0.237950 -0.228573 -0.224555 -0.224222 -0.215354 -0.213027 -0.210861 -0.141379 -0.091292 -0.063642 -0.043216 -0.015832 -0.003783 0.006621 0.012726 0.023463 0.027422 0.042015 0.047466 0.063898 0.072186 0.080499 0.081336 0.083382 0.087014 0.090209 0.096839 0.102086 0.107729 0.112501 0.113529 0.119777 0.124312 0.129054 0.134324 0.137022 0.139652 0.141237 0.145863 0.154346 0.163349 0.167084 0.169301 0.174934 0.180565 0.184718 0.188284 0.191735 0.196349 0.197261 0.200091 0.202653 0.208547 0.215395 0.218830 0.223002 0.231042 0.236138 0.239192 0.241015 0.250057 0.256799 0.263147 0.269163 0.270632 0.278158 0.279964 0.287143 0.291458 0.294269 0.302540 0.307495 0.310830 0.318872 0.326770 0.327753 0.331420 0.332944 0.337861 0.339043 0.345438 0.349583 0.358431 0.361965 0.366238 0.367341 0.370327 0.372402 0.374120 0.378344 0.381322 0.381861 0.383453 0.386060 0.388831 0.399181 0.402521 0.406672 0.407128 0.414727 0.429422 0.437239 0.444895 0.451844 0.457383 0.465741 0.475446 0.475837 0.478440 0.487027 0.490094 0.497676 0.506950 0.511456 0.516499 0.520540 0.527871 0.536276 0.542645 0.555303 0.573690 0.575860 0.582650 0.590368 0.597924 0.610724 0.625640 0.636184 0.637977 0.642195 0.661130 0.663961 0.667182 0.680822 0.689910 0.710309 0.716329 0.728585 0.734774 0.748079 0.753120 0.764322 0.765582 0.773396 0.780600 0.796823 0.807358 0.812004 0.817884 0.822081 0.832497 0.835214 0.847270 0.850515 0.857887 0.867625 0.883900 0.895700 0.900343 0.914105 0.916704 0.925412 0.933067 0.936514 0.948116 0.958138 0.967758 0.978564 0.982089 0.990697 0.999139 1.005389 1.015051 1.017001 1.020920 1.029263 1.051134 1.058229 1.067496 1.071541 1.084655 1.089998 1.112413 1.119718 1.128529 1.129741 1.135331 1.145434 1.154437 1.161533 1.178389 1.185855 1.202259 1.220690 1.229662 1.234457 1.265307 1.296582 1.305623 1.328117 1.345610 1.404848 1.414387 1.445296 1.469196 1.548355 1.640728 1.644763 1.654375 1.709729 1.718991 1.732186 1.755430 1.767728 1.806052 22.226444 22.387384 22.432804 22.496534 22.503812 22.527124 22.540719 22.555296 22.582965 22.586870 22.601046 22.613919 22.622182 22.640447 22.648792 22.697485 22.707065 22.724754 22.726969 22.777065 22.789548 31.467699 41.463815 41.481557 41.500759 41.506914 41.528623 41.538322 41.545633 41.549998 41.561372</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.116229 29.118290 29.116642 29.116841 29.118034 29.115704 29.116788 29.118797 29.117052 22.049148 15.960169 15.954684 15.954051 15.955224 15.955298 15.957942 15.958183 15.957748 15.957356 15.957557 15.958276 15.954134 15.952167 15.952321 15.951845 15.951384 15.955550 15.952427 15.951634 15.954120 15.953749 2.348547 2.556028 2.449721 2.424345 2.595899 2.511312 2.700063 2.610342 2.635098 1.817591 1.605017 1.567721 1.627094 1.821177 1.699906 1.758381 1.755238 1.785817 1.690295 1.749418 1.746469 1.618871 1.699606 1.686181 1.688712 1.718440 1.272910 1.698170 1.594641 1.452679 1.541878 1.413917 1.514986 1.475878 1.611387 1.432054 1.802692 1.519762 1.471410 1.525804 1.457061 1.513229 1.521051 1.545975 1.563404 1.173760 1.470718 1.420016 1.912571 1.479330 1.629475 2.027891 1.418581 1.636006 1.494429 1.650532 1.390055 1.487079 1.829263 1.635272 1.770048 1.787708 2.150463 1.918188 1.977353 2.130969 2.265071 1.797926 1.916540 2.111608 2.206244 1.860549 2.190410 1.937509 1.441762 2.232272 2.267665 1.984438 2.233633 1.991510 2.318941 1.745731 1.869908 1.770646 1.479020 1.702533 1.911284 1.720565 1.987796 1.545913 1.654395 1.952311 1.450513 1.825322 1.892704 1.492669 1.851149 1.571796 1.690947 1.901711 1.839767 1.532432 1.897812 1.564686 1.563612 1.559827 1.624660 1.631347 1.479823 1.902255 1.669774 1.635395 1.791436 1.624984 1.837534 1.937798 1.975156 1.995199 1.810870 1.654478 1.942394 1.697188 2.017953 2.035740 1.813245 1.526275 1.339048 1.961873 1.840951 1.689936 2.038133 1.722528 1.643251 1.471183 2.107012 1.386671 1.865839 1.643500 1.843880 1.631777 1.801530 2.017102 1.620542 1.443540 1.722480 2.011494 2.144670 1.695024 1.477567 1.761338 1.752278 1.735298 1.957355 1.880280 1.955652 1.648382 1.883102 1.867470 1.699045 1.858224 1.815314 1.757214 1.916813 1.893553 1.786182 1.750355 2.003818 1.827557 2.196812 1.962246 2.205020 2.208440 1.957737 1.891085 1.927065 2.110763 2.196790 2.182451 1.852480 1.817503 2.344582 2.372339 1.999985 2.603234 2.069034 2.136222 2.297455 2.171576 2.194988 1.991249 2.046517 1.910657 2.066816 2.077723 2.062941 2.077054 2.661660 1.894996 2.801591 2.439574 3.011432 2.178117 2.629924 2.455666 2.504309 2.655809 2.387499 2.808538 2.558751 2.675458 2.444989 2.528056 2.689220 2.562129 2.457619 2.627356 2.622389 2.625525 2.470596 2.726773 2.628749 2.848535 2.615342 2.464641 2.677438 2.576126 2.523609 2.822093 2.499622 2.822895 2.875047 2.831505 2.699872 2.741844 2.763521 2.870633 2.694518 2.853133 2.909725 2.789788 2.859336 2.669671 2.718656 2.697219 2.841596 2.733536 2.890842 2.825638 2.830356 2.759198 2.870984 2.853181 2.884096 2.788804 2.754962 2.848620 2.788862 2.892225 2.816706 2.852573 3.002581 2.873635 3.093399 3.030903 2.652783 3.076427 2.993335 3.080269 3.009920 3.096469 3.010970 2.840067 3.155553 3.262832 3.196387 3.103179 3.121674 3.057871 2.925738 3.157833 3.347706 4.766308 5.166220 4.736162 5.162190 5.147526 5.150529 5.189911 5.146935 5.211790 57.414794 57.415138 57.408791 57.412651 57.408543 57.405871 57.409064 57.409887 57.391996 57.399392 57.406564 57.404753 57.375374 57.395658 57.400599 57.394643 57.400891 57.396239 57.396439 57.383488 57.382734 80.072508 105.850639 105.851015 105.845481 105.844660 105.844643 105.842928 105.846801 105.844446 105.839833</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.535694074053D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31976.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T03:26:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="352">1.13226 0.85944 0.93365 0.90973 1.04900 1.08071 1.33171 0.25086 0.26675 0.45903 1.13235 0.85929 0.94774 0.90711 0.97668 1.33588 1.12344 0.18289 0.45060 0.29576 1.13227 0.85952 0.94039 0.91170 1.05042 1.34520 1.07438 0.25032 0.51244 0.34385 1.13228 0.85950 0.94218 0.91234 1.03993 1.22737 1.20073 0.30032 0.41785 0.38058 1.13226 0.85956 0.94269 0.88781 1.01900 1.34185 1.11330 0.21620 0.52663 0.38171 1.13228 0.85940 0.95382 0.88233 1.19708 1.00864 1.26653 0.37389 0.21626 0.47545 1.13245 0.85921 0.97270 0.85145 1.29218 1.11822 0.98771 0.37577 0.23616 0.33978 1.13240 0.85927 0.96416 0.86707 1.27127 1.12969 1.01774 0.38218 0.24046 0.36516 1.13220 0.85953 0.94432 0.87591 1.21653 1.02762 1.25193 0.40091 0.20472 0.48061 1.15939 0.83094 0.84634 0.79606 1.20799 0.89947 0.95723 0.50994 0.15809 0.12931 1.17438 0.81397 0.73932 0.53697 0.90418 0.91153 0.76233 0.18707 0.15624 0.01815 1.17429 0.81399 0.73233 0.55352 0.87732 0.83966 0.90643 0.06251 0.05668 0.20271 1.17435 0.81399 0.74148 0.53648 0.72204 0.93685 0.92879 0.01260 0.15880 0.19392 1.17436 0.81396 0.74694 0.51224 0.72146 0.94030 0.92665 0.04779 0.10393 0.08460 1.17447 0.81391 0.75877 0.51167 0.77544 0.78481 0.95444 0.01103 0.08377 0.10970 1.17431 0.81414 0.74511 0.60278 0.92659 0.90179 0.80018 0.19947 0.11230 0.10590 1.17425 0.81403 0.73918 0.68241 0.87556 0.98368 0.79683 0.07716 0.20158 0.08976 1.17434 0.81382 0.76049 0.36202 0.91641 0.92135 0.77304 -0.17532 -0.29939 0.15112 1.17429 0.81361 0.75460 0.45106 0.93590 0.91208 0.78898 -0.08424 -0.24526 0.19120 1.17430 0.81384 0.74987 0.59292 0.92466 0.94887 0.76917 0.20781 0.21590 0.20997 1.17420 0.81367 0.74611 0.47463 0.91361 0.91978 0.83270 -0.06617 -0.12451 0.21225 1.17427 0.81391 0.74468 0.58655 0.91545 0.93203 0.81392 0.15112 0.27803 0.26777 1.17436 0.81374 0.77530 0.29358 0.94060 0.81934 0.80934 0.00309 -0.04020 0.15541 1.17445 0.81353 0.78684 0.35046 0.93262 0.87882 0.72392 0.25740 0.14605 0.18775 1.17428 0.81365 0.75394 0.45750 0.91517 0.92705 0.79736 -0.12578 -0.19883 0.18929 1.17416 0.81370 0.74281 0.46336 0.91497 0.92116 0.84089 -0.02921 -0.09794 0.23325 1.17445 0.81356 0.78646 0.31697 0.92808 0.87575 0.73375 0.11266 0.11265 0.16417 1.17438 0.81379 0.77631 0.29089 0.92741 0.83447 0.80217 0.03177 0.03898 0.16105 1.17432 0.81396 0.75199 0.55272 0.92505 0.94613 0.76740 0.08093 0.20215 0.20421 1.17432 0.81402 0.75365 0.54128 0.95092 0.90983 0.78254 0.18110 0.03693 0.22005 1.17439 0.81407 0.75790 0.51831 0.93232 0.92983 0.75824 0.00555 0.07374 0.22855 0.52281 0.26856 0.51205 0.19031 0.51547 0.18633 0.52007 0.26681 0.52399 0.31132 0.51899 0.27056 0.51690 0.24152 0.51325 0.25834 0.50451 0.20510 0.49078 0.14715 0.49786 0.17036 0.51828 0.26156 0.52234 0.29497 0.49259 0.15208 0.51233 0.19047 0.51755 0.24734 0.51439 0.19502 0.51360 0.21953 0.51914 0.23572 0.49350 0.14409 0.46884 0.13950</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O O O O O N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.273158 -0.211748 -0.420477 -0.413075 -0.421023 -0.365685 -0.165629 -0.229388 -0.394281 -0.494769 -0.204136 -0.219459 -0.219292 -0.072219 0.021987 -0.382576 -0.434441 0.602106 0.307785 -0.607310 0.103734 -0.677722 0.255433 -0.251839 0.296359 0.022848 -0.018506 0.148781 -0.418879 -0.364651 -0.192884 0.208629 0.297643 0.298194 0.213119 0.164685 0.210453 0.241576 0.228411 0.290392 0.362066 0.331780 0.220160 0.182690 0.355333 0.297199 0.235115 0.290588 0.266871 0.245138 0.362407 0.391663</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21NO9)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.48088"
                        y3="-1.18818"
                        z3="-0.07718"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.79985"
                        y3="-0.87737"
                        z3="-1.65211"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.90209"
                        y3="2.68962"
                        z3="-0.7634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.06466"
                        y3="1.14637"
                        z3="1.40836"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.40376"
                        y3="-2.91944"
                        z3="1.97631"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.03009"
                        y3="2.32814"
                        z3="-1.69984"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.84181"
                        y3="-2.89575"
                        z3="0.92484"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.54328"
                        y3="2.31745"
                        z3="-0.76932"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.89636"
                        y3="2.33556"
                        z3="0.09312"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.16521"
                        y3="2.07028"
                        z3="-1.54843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.17614"
                        y3="1.60061"
                        z3="-0.11328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.16278"
                        y3="1.0503"
                        z3="-1.14677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.1455"
                        y3="0.53277"
                        z3="0.42329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.35334"
                        y3="-0.65733"
                        z3="0.99639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.47481"
                        y3="-0.21691"
                        z3="-0.58286"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.22477"
                        y3="-1.84318"
                        z3="1.42454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.71032"
                        y3="-1.77603"
                        z3="-1.23492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.40819"
                        y3="-1.02282"
                        z3="-0.99421"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.8960"
                        y3="-0.95771"
                        z3="-0.1622"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.68315"
                        y3="-1.65078"
                        z3="-0.35069"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.0598"
                        y3="0.3986"
                        z3="-0.60783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.27303"
                        y3="0.3055"
                        z3="-1.43731"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.93995"
                        y3="1.01432"
                        z3="-1.25102"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.00622"
                        y3="-1.69599"
                        z3="0.53096"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.29374"
                        y3="-0.9775"
                        z3="0.73888"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.43972"
                        y3="0.37023"
                        z3="0.28749"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.34596"
                        y3="1.09219"
                        z3="-0.38743"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.69378"
                        y3="1.04324"
                        z3="0.50147"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.35941"
                        y3="-1.63817"
                        z3="1.3830"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.7602"
                        y3="0.36366"
                        z3="1.15243"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.58857"
                        y3="-0.96194"
                        z3="1.58608"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.60085"
                        y3="1.99666"
                        z3="0.76405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.71862"
                        y3="0.73398"
                        z3="-2.04807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.81605"
                        y3="0.19259"
                        z3="-0.38503"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.72364"
                        y3="-0.32865"
                        z3="1.85799"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.78216"
                        y3="0.03717"
                        z3="0.25596"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.81574"
                        y3="-2.18914"
                        z3="0.55052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.91494"
                        y3="-1.54211"
                        z3="2.22824"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.86026"
                        y3="2.64069"
                        z3="-0.74639"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.54878"
                        y3="2.68591"
                        z3="-2.27572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.69236"
                        y3="2.89722"
                        z3="-0.19751"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.55618"
                        y3="1.37082"
                        z3="2.23186"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.59771"
                        y3="-2.48063"
                        z3="-2.07782"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.00627"
                        y3="-2.35968"
                        z3="-0.34106"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.73855"
                        y3="-3.16346"
                        z3="1.2817"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.6240"
                        y3="-2.68106"
                        z3="0.01697"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.13794"
                        y3="0.80181"
                        z3="-1.90383"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.20989"
                        y3="-2.66968"
                        z3="1.71427"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.70062"
                        y3="0.90241"
                        z3="1.29962"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.41624"
                        y3="-1.47568"
                        z3="2.0863"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.17286"
                        y3="2.59057"
                        z3="-2.12819"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.00393"
                        y3="2.64341"
                        z3="-0.35342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a51" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 1 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.2259999999997</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/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/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-11239.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=000149170-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">000149170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 16 16 16 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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">0.000273 0.000059 0.075645 0.023991</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">-1.414108e-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">3009.2930216381</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21NO9</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.092809"
                                 y3="1.114097"
                                 z3="0.443631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.442638"
                                 y3="0.184702"
                                 z3="1.791235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.516825"
                                 y3="-2.702803"
                                 z3="-0.521501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.640121"
                                 y3="-0.407826"
                                 z3="-1.907494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.979334"
                                 y3="3.532028"
                                 z3="-0.753651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.394314"
                                 y3="-2.788515"
                                 z3="0.614898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.243696"
                                 y3="3.040206"
                                 z3="0.35786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.925498"
                                 y3="-2.417077"
                                 z3="-0.183377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.29533"
                                 y3="-2.098569"
                                 z3="-0.934101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.797824"
                                 y3="-2.468219"
                                 z3="0.499449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.781051"
                                 y3="-1.448084"
                                 z3="-0.662534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.789974"
                                 y3="-1.367385"
                                 z3="0.524523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.742438"
                                 y3="-0.249151"
                                 z3="-0.741005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.942267"
                                 y3="1.066599"
                                 z3="-0.769499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.094363"
                                 y3="0.015787"
                                 z3="0.533544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.808233"
                                 y3="2.32919"
                                 z3="-0.699272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.347465"
                                 y3="1.169244"
                                 z3="1.79344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.038755"
                                 y3="0.57007"
                                 z3="1.294365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.281709"
                                 y3="0.833568"
                                 z3="0.551562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.063467"
                                 y3="1.398294"
                                 z3="0.980315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.440303"
                                 y3="-0.588109"
                                 z3="0.414833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.091172"
                                 y3="-0.824805"
                                 z3="1.166079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.309552"
                                 y3="-1.404839"
                                 z3="0.732981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.403498"
                                 y3="1.782649"
                                 z3="0.237001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.69686"
                                 y3="1.202094"
                                 z3="-0.218343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.837494"
                                 y3="-0.213955"
                                 z3="-0.346676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.732485"
                                 y3="-1.140844"
                                 z3="-0.041898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.097395"
                                 y3="-0.750277"
                                 z3="-0.789857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.77334"
                                 y3="2.060624"
                                 z3="-0.520231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.174707"
                                 y3="0.128318"
                                 z3="-1.09036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.00814"
                                 y3="1.517095"
                                 z3="-0.955223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.187321"
                                 y3="-1.459485"
                                 z3="-1.61379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.36451"
                                 y3="-1.438704"
                                 z3="1.465894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.429881"
                                 y3="-0.260478"
                                 z3="0.122736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.294644"
                                 y3="1.110181"
                                 z3="-1.678125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.38446"
                                 y3="0.118084"
                                 z3="-0.322912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.41743"
                                 y3="2.296191"
                                 z3="0.22843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.481437"
                                 y3="2.38198"
                                 z3="-1.569279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.475411"
                                 y3="-2.668041"
                                 z3="-0.458549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.194125"
                                 y3="-3.322896"
                                 z3="0.908776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.295107"
                                 y3="-2.659939"
                                 z3="-1.138187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.114741"
                                 y3="-0.283584"
                                 z3="-2.741537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.25359"
                                 y3="1.473023"
                                 z3="2.851052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.627155"
                                 y3="2.065664"
                                 z3="1.205717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.32876"
                                 y3="3.471209"
                                 z3="-0.006939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.008846"
                                 y3="2.489628"
                                 z3="1.058773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.781503"
                                 y3="-1.462396"
                                 z3="1.375744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.627632"
                                 y3="3.138893"
                                 z3="-0.40975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.119343"
                                 y3="-0.31039"
                                 z3="-1.424305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.844206"
                                 y3="2.184434"
                                 z3="-1.189402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.529441"
                                 y3="-3.196761"
                                 z3="0.88422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.395024"
                                 y3="-2.555521"
                                 z3="-0.667164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a51" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2259999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO9/c22-16-20(29)18(27)13(6-23)31-21(16)30-7-8-4-10-15(12(25)5-8)19(28)14-9(17(10)26)2-1-3-11(14)24/h1-5,13,16,18,20-21,23-25,27,29H,6-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,20,22,16,17,18,25,19,28,23,14,26,21,12,24,13,27,11,15,10,5,9,6,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,26.1,28.1/rA:52OOOOOOO1O1ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s10s11;s4s11;s1s13;s1s2s12;s5s14;s2;s17;;s18s19;s19;s18;s6s21s22;s7s19;s24;s25;s8s21s26;s9s26;s25;s28;s29s30;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s4;s17;s17;s5;s20;s22;s29;s30;s31;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2985285 0.0578001 0.0520004</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= 26106 NPrTT= 135135 LenC2= 19380 LenP2D= 58554.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 1.37D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 324 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1542.21495450924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.36528801934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150333510100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.51214581775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146857798410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1541.38041478213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.131731035622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.59707440527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.216659623139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.69526146106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098187055790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70063646318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005375002119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70236684602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001730382838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70247434847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107502455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70252289981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048551336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70253390444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011004635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70246897307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064931370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248852326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019550187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248356925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004954007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248877926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005210009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248903729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248903974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248903993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248904007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1542.70248904005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1542.70248904</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.535693943617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.627746103074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.540056648779e+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=      395170 IEndB=      395170 NGot=   939524096 MDV=   939269823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269823 LenY=   939145478</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523220 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 1.33D+03 2.69D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 4.35D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.78D+00 9.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.50D-03 3.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 2.92D-07 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 2.97D-11 5.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 8.50D-15 5.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 775 with 159 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 295.54 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">430.538 10.603 289.872 -47.469 4.000 166.216</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">741.425 -2.470 703.509 -139.248 25.002 300.596</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">PT10589.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T04:10:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.81301 -18.80192 -18.79865 -18.79628 -18.78293 -18.78142 -18.77047 -18.76734 -18.76299 -14.00799 -10.02492 -10.00648 -10.00070 -9.99980 -9.98768 -9.98366 -9.98283 -9.98203 -9.97458 -9.96327 -9.95918 -9.94712 -9.94522 -9.94420 -9.93699 -9.93550 -9.93029 -9.92594 -9.92550 -9.92370 -9.92069 -0.99980 -0.99725 -0.98226 -0.97438 -0.95659 -0.95057 -0.94801 -0.94779 -0.93039 -0.83751 -0.81409 -0.79795 -0.75056 -0.73697 -0.72182 -0.70946 -0.70206 -0.69347 -0.66753 -0.63861 -0.62309 -0.60929 -0.60137 -0.57657 -0.57567 -0.56427 -0.56158 -0.54121 -0.51863 -0.50454 -0.49999 -0.49611 -0.48595 -0.47872 -0.47617 -0.46635 -0.46274 -0.45447 -0.44382 -0.43809 -0.43640 -0.43339 -0.42874 -0.41839 -0.41321 -0.41016 -0.40143 -0.39946 -0.39093 -0.38438 -0.38087 -0.37787 -0.37597 -0.36935 -0.36564 -0.36523 -0.35105 -0.35050 -0.34647 -0.34166 -0.33462 -0.33236 -0.32259 -0.31115 -0.31021 -0.30940 -0.30595 -0.29996 -0.29565 -0.29093 -0.27345 -0.25578 -0.25378 -0.25112 -0.24777 -0.23795 -0.22858 -0.22456 -0.22423 -0.21535 -0.21303 -0.21086</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.14138 -0.09130 -0.06365 -0.04322 -0.01583 -0.00379 0.00662 0.01272 0.02346 0.02742 0.04202 0.04747 0.06390 0.07218 0.08050 0.08133 0.08338 0.08701 0.09021 0.09685 0.10208 0.10772 0.11249 0.11352 0.11977 0.12431 0.12904 0.13432 0.13702 0.13965 0.14123 0.14586 0.15434 0.16335 0.16708 0.16930 0.17492 0.18057 0.18470 0.18826 0.19172 0.19634 0.19725 0.20006 0.20261 0.20854 0.21540 0.21879 0.22299 0.23102 0.23608 0.23915 0.24099 0.25002 0.25678 0.26313 0.26915 0.27060 0.27814 0.27994 0.28713 0.29146 0.29429 0.30251 0.30750 0.31083 0.31886 0.32677 0.32773 0.33142 0.33295 0.33785 0.33904 0.34541 0.34955 0.35841 0.36196 0.36622 0.36730 0.37032 0.37241 0.37410 0.37834 0.38127 0.38187 0.38342 0.38606 0.38882 0.39915 0.40248 0.40667 0.40710 0.41471 0.42942 0.43724 0.44489 0.45182 0.45737 0.46573 0.47546 0.47584 0.47842 0.48704 0.49009 0.49771 0.50695 0.51145 0.51646 0.52055 0.52786 0.53630 0.54265 0.55530 0.57370 0.57586 0.58266 0.59036 0.59792 0.61073 0.62565 0.63619 0.63798 0.64220 0.66114 0.66395 0.66718 0.68083 0.68993 0.71029 0.71632 0.72858 0.73477 0.74807 0.75312 0.76432 0.76558 0.77339 0.78060 0.79682 0.80736 0.81202 0.81790 0.82208 0.83250 0.83522 0.84727 0.85050 0.85789 0.86763 0.88388 0.89571 0.90033 0.91412 0.91669 0.92541 0.93306 0.93651 0.94810 0.95814 0.96776 0.97855 0.98209 0.99069 0.99912 1.00537 1.01506 1.01700 1.02091 1.02926 1.05109 1.05820 1.06749 1.07153 1.08464 1.08996 1.11235 1.11970 1.12854 1.12977 1.13533 1.14544 1.15445 1.16152 1.17835 1.18578 1.20219 1.22068 1.22967 1.23447 1.26530 1.29658 1.30561 1.32812 1.34561 1.40485 1.41439 1.44529 1.46919 1.54836 1.64073 1.64475 1.65437 1.70974 1.71899 1.73219 1.75544 1.76773 1.80605 22.22644 22.38738 22.43280 22.49653 22.50381 22.52712 22.54071 22.55529 22.58296 22.58687 22.60104 22.61391 22.62218 22.64045 22.64879 22.69748 22.70706 22.72474 22.72696 22.77706 22.78954 31.46771 41.46381 41.48156 41.50076 41.50691 41.52862 41.53832 41.54563 41.54999 41.56137</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O O O O O N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.279629 -0.248322 -0.438334 -0.432859 -0.430998 -0.375432 -0.194516 -0.292478 -0.390592 -0.582845 -0.121557 -0.164025 -0.210455 -0.071911 0.023158 -0.352477 -0.429644 0.448728 0.290446 -0.616421 0.167561 -0.609653 0.188506 -0.286452 0.339325 0.011502 0.032731 0.139528 -0.421775 -0.353037 -0.191959 0.173408 0.276816 0.274080 0.213178 0.187209 0.205268 0.229384 0.263139 0.306342 0.362610 0.335814 0.262271 0.224404 0.352014 0.297939 0.340312 0.291444 0.262783 0.240157 0.368605 0.386709</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 N 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">-0.279629 -0.248322 -0.075724 -0.097045 -0.078984 -0.006828 -0.194516 -0.292478 -0.003883 -0.013364 0.051851 0.112790 0.063626 0.141267 0.210367 0.082175 0.057031 0.448728 0.290446 -0.318482 0.167561 -0.269341 0.188506 -0.286452 0.339325 0.011502 0.032731 0.139528 -0.130331 -0.090254 0.048198</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50221215e+00 -4.70025258e-01 -5.37096416e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.30537990e+02 1.06030628e+01 2.89872273e+02 -4.74693037e+01 3.99983193e+00 1.66215903e+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">-3.9337 -0.0006 -0.0005 0.0010 4.6547 5.6286 13.0092 16.7179 25.7013</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">12.9898 16.5900 25.5350 38.1202 50.9293 60.3670 74.3361 96.4262 102.7880 111.7881 120.2048 133.6836 162.7702 179.1258 189.3435 190.7723 214.3792 223.3031 227.4164 237.6516 255.4451 265.6500 286.3438 293.7347 302.2488 308.5650 336.9507 345.1580 354.4238 365.1243 398.8133 407.4554 424.9748 428.2270 432.5165 435.6598 449.6365 455.6064 470.5870 477.5714 482.9160 500.8651 509.6963 533.9045 544.7643 552.2658 553.9019 571.2254 578.7456 589.2728 606.1526 641.9693 655.5794 659.5760 722.3868 726.4189 758.5647 781.6389 797.4819 804.8849 838.8640 855.2328 891.6012 906.6661 916.4052 923.5660 932.5426 935.4345 951.1343 955.7381 964.9604 970.9710 975.7213 994.8640 997.6258 1003.5247 1022.3962 1024.8412 1042.0902 1055.9863 1064.6484 1070.3236 1079.4735 1095.8559 1108.3500 1112.2434 1136.6139 1161.5851 1168.4904 1180.2169 1182.8523 1192.0075 1197.5263 1207.4164 1229.1809 1233.4841 1248.3328 1265.9033 1267.0026 1273.6417 1283.7233 1294.4611 1309.2131 1314.6918 1329.0110 1330.7628 1337.9012 1348.5556 1351.7759 1353.1718 1359.7174 1366.2876 1380.0945 1392.7242 1408.3929 1412.7262 1423.6139 1442.1098 1449.4343 1457.8202 1459.8347 1483.1302 1537.7651 1548.2867 1576.5705 1591.5373 1609.6812 1630.8150 1652.8540 2655.2667 2856.6486 2900.5044 2914.2599 2975.3610 2990.1424 3051.3833 3059.8124 3067.6117 3067.7340 3097.7595 3143.5287 3144.9037 3168.5274 3179.1936 3411.7846 3517.8211 3521.2781 3524.1907 3537.0883 3547.7190</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.2078 5.8078 7.3477 6.3843 4.6495 6.6024 4.8164 4.9623 5.9198 4.9458 9.2958 6.8316 3.5710 3.9704 2.5432 2.2970 3.4361 3.9982 5.1632 4.9043 4.4191 3.5542 4.8148 5.2093 6.4288 4.7896 1.2281 5.0041 8.1937 4.2278 5.7613 4.7438 4.8567 2.8997 7.3060 4.5281 2.8494 3.8051 1.5489 1.6502 1.1566 4.3219 5.1582 8.0521 4.7207 5.7967 3.5380 5.0075 4.7665 3.0627 3.8699 5.7436 5.1776 4.5160 3.3903 6.2054 5.8715 1.5641 8.2815 1.8169 2.6204 2.7857 5.9828 2.1400 3.6051 3.5423 1.6025 4.9407 3.4276 1.7108 4.2696 3.3038 1.0653 3.2888 1.3743 4.8028 3.1618 2.1568 3.0094 2.8355 2.7466 2.3425 3.7660 3.2498 2.2736 2.9752 2.1862 1.3801 1.3568 1.2914 1.6423 1.3312 1.3387 1.3597 1.6190 1.4766 1.2680 1.2987 1.6729 1.1934 2.8845 2.9280 1.4634 1.7614 1.4229 2.5552 1.2596 1.3712 3.4516 1.2707 1.3924 1.4082 1.3162 1.4397 5.9944 4.4351 4.5037 2.9149 3.6126 1.0879 1.0847 3.6670 4.3781 6.3363 3.9226 5.9665 5.5743 6.1004 1.0878 1.0714 1.0811 1.0832 1.0820 1.0683 1.0614 1.0855 1.1013 1.0891 1.0917 1.0957 1.0917 1.0878 1.0925 1.0983 1.0476 1.0656 1.0654 1.0658 1.0929 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0006 0.0009 0.0028 0.0055 0.0071 0.0142 0.0157 0.0272 0.0369 0.0364 0.0791 0.0719 0.0557 0.0751 0.0537 0.0493 0.0930 0.1175 0.1573 0.1632 0.1699 0.1478 0.2326 0.2648 0.3460 0.2687 0.0821 0.3512 0.6064 0.3321 0.5399 0.4640 0.5168 0.3133 0.8053 0.5064 0.3394 0.4654 0.2021 0.2218 0.1589 0.6388 0.7895 1.3524 0.8254 1.0417 0.6396 0.9627 0.9406 0.6266 0.8378 1.3946 1.3111 1.1575 1.0424 1.9293 1.9906 0.5630 3.1031 0.6935 1.0864 1.2005 2.8022 1.0365 1.7838 1.7802 0.8211 2.5472 1.8269 0.9207 2.3424 1.8352 0.5976 1.9178 0.8059 2.8497 1.9472 1.3347 1.9255 1.8630 1.8343 1.5811 2.5856 2.2994 1.6456 2.1685 1.6641 1.0972 1.0915 1.0598 1.3539 1.1144 1.1311 1.1679 1.4412 1.3236 1.1642 1.2262 1.5822 1.1406 2.8007 2.8907 1.4778 1.7937 1.4808 2.6661 1.3284 1.4692 3.7161 1.3708 1.5168 1.5488 1.4771 1.6453 7.0056 5.2152 5.3778 3.5717 4.4716 1.3622 1.3619 4.7524 6.0998 8.9494 5.7445 8.9043 8.5098 9.5592 1.7510 4.4507 5.1978 5.3693 5.4144 5.5721 5.5915 5.9551 6.0752 6.0381 6.0530 6.1949 6.3559 6.3389 6.4623 6.5404 7.1846 7.7691 7.7832 7.7987 8.0562 7.9007</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.7487 1.6674 0.0507 2.4395 2.6566 1.9167 5.6124 4.5716 3.8506 1.0947 1.0462 0.8605 1.5988 3.5038 19.0457 17.0539 3.7915 3.8709 6.2483 0.5689 10.1461 6.6504 10.2831 10.0141 3.2612 3.0219 59.0075 3.5418 8.3431 11.6360 11.2854 7.9284 28.5354 38.9384 0.8021 6.8635 80.3938 16.4791 216.5892 42.7696 183.4682 5.4066 5.5593 3.6603 6.5164 3.2070 23.1073 2.7077 1.2128 8.3954 26.4717 0.9495 7.7706 15.5674 2.4504 4.8187 11.3649 302.1196 20.9918 57.0098 17.7917 1.5615 16.7395 5.4068 140.2128 43.7965 5.8085 366.6030 33.5390 2.5690 127.8085 31.2336 127.4756 4.7182 1.5234 16.2033 57.3911 9.3115 5.4362 89.7669 158.9480 60.9903 0.8263 20.4767 21.4897 95.7069 9.1968 15.7391 18.0376 3.3436 25.4526 64.2857 35.5836 9.1081 53.9723 37.9475 2.2014 36.1406 78.8777 22.2857 282.6076 187.0001 78.2895 237.9893 51.6625 103.3320 7.0554 8.7963 71.9459 11.2917 41.3072 5.2659 20.2784 9.7119 12.7871 6.9992 53.2658 28.3150 207.4943 24.6996 4.2338 45.3462 75.6958 149.0744 41.7895 50.8874 47.7600 38.9741 41.7544 228.7996 47.9726 46.0318 56.3063 55.0749 18.5682 5.7244 7.6290 56.8259 44.5145 17.6557 2.4301 11.3838 0.6165 15.5659 3.4695 48.6239 29.3559 1.6019 6.5564 8.4303</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 8 8 8 8 8 8 8 8 7 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 1 1 1</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
