<?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">000190856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.47082"
                        y3="-0.22177"
                        z3="2.05606"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.99705"
                        y3="0.54769"
                        z3="-0.93072"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.04933"
                        y3="-0.66599"
                        z3="3.64859"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.39383"
                        y3="2.18034"
                        z3="-1.1080"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.94372"
                        y3="-1.17071"
                        z3="-2.40234"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.5407"
                        y3="-0.77052"
                        z3="1.88608"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.25479"
                        y3="5.21756"
                        z3="-0.44719"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.24608"
                        y3="-3.93548"
                        z3="-1.29898"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.99423"
                        y3="-1.23281"
                        z3="-0.34759"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54585"
                        y3="-0.07952"
                        z3="0.56624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10669"
                        y3="-0.33586"
                        z3="0.13001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.00685"
                        y3="1.31861"
                        z3="0.29135"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50388"
                        y3="-1.12544"
                        z3="0.08404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.69088"
                        y3="-0.59663"
                        z3="1.26545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.98329"
                        y3="-0.10826"
                        z3="-0.39616"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.44397"
                        y3="-0.34377"
                        z3="-1.14079"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.18915"
                        y3="1.55932"
                        z3="-0.42368"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.66569"
                        y3="-0.7681"
                        z3="-0.62258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.17312"
                        y3="-0.52289"
                        z3="2.47984"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.60742"
                        y3="-0.87209"
                        z3="-0.13824"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.04262"
                        y3="-0.86445"
                        z3="1.16075"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.81523"
                        y3="-0.61819"
                        z3="-1.27024"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.28881"
                        y3="2.43493"
                        z3="0.76824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.29141"
                        y3="-2.49069"
                        z3="0.34795"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.47144"
                        y3="1.09186"
                        z3="-1.23348"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.24854"
                        y3="-0.68653"
                        z3="-1.09547"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.34151"
                        y3="0.36806"
                        z3="1.03974"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.6625"
                        y3="2.84534"
                        z3="-0.71509"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.58988"
                        y3="-1.70129"
                        z3="-1.0994"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.71687"
                        y3="3.72871"
                        z3="0.5103"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.18416"
                        y3="-3.4587"
                        z3="-0.1006"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.90326"
                        y3="3.91644"
                        z3="-0.23244"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.32406"
                        y3="-3.04772"
                        z3="-0.82132"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16837"
                        y3="-0.14967"
                        z3="-2.02149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.65206"
                        y3="-1.06503"
                        z3="2.04539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.30181"
                        y3="-1.89897"
                        z3="0.38985"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.27024"
                        y3="-0.65161"
                        z3="-2.26281"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.38153"
                        y3="2.26713"
                        z3="1.3547"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.40733"
                        y3="-2.78897"
                        z3="0.91851"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.45729"
                        y3="1.41649"
                        z3="-0.9555"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.51005"
                        y3="0.84354"
                        z3="-2.31797"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.9875"
                        y3="0.11825"
                        z3="-1.29107"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.70847"
                        y3="-1.49893"
                        z3="-0.50801"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.22692"
                        y3="1.02472"
                        z3="1.04973"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.48943"
                        y3="0.88737"
                        z3="1.51939"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.58086"
                        y3="2.9759"
                        z3="-1.27786"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.47881"
                        y3="-1.39885"
                        z3="-1.64923"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.17234"
                        y3="4.59824"
                        z3="0.87299"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.00855"
                        y3="-4.50862"
                        z3="0.10977"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.14896"
                        y3="2.75706"
                        z3="-0.3578"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.20163"
                        y3="-1.82099"
                        z3="-2.35715"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.45495"
                        y3="-1.11194"
                        z3="1.79604"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.10145"
                        y3="5.30424"
                        z3="-0.95847"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.02507"
                        y3="-4.87392"
                        z3="-1.06394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.25869999999964</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/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32759.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=000190856.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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="54">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 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="54">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 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">10 19 17 18 19 25 50 26 51 27 52 32 53 33 54 15 20 36 11 12 13 14 16 17 23 18 24 19 21 25 26 27 22 34 28 29 21 22 35 37 30 38 31 39 40 41 42 43 44 45 32 46 33 47 32 48 33 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4985 1.398 1.3904 1.3914 1.1983 1.4323 0.9774 1.4266 0.9877 1.4326 0.9801 1.3648 0.9929 1.3662 0.9923 1.4984 1.4482 1.0403 1.5255 1.4976 1.4981 1.4119 1.385 1.4025 1.4104 1.406 1.4067 1.4922 1.382 1.5503 1.557 1.5547 1.4044 1.0901 1.401 1.3973 1.4165 1.4048 1.0928 1.0924 1.3869 1.0933 1.3911 1.0937 1.1005 1.1132 1.11 1.103 1.1024 1.1072 1.3988 1.085 1.4003 1.0881 1.4122 1.0882 1.4099 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">10 17 25 26 27 32 33 15 15 20 1 1 1 11 11 12 10 10 14 10 10 17 10 10 18 11 11 19 9 9 9 25 25 26 11 11 22 2 2 12 2 2 13 1 1 3 9 9 21 14 14 20 16 16 20 12 12 30 13 13 31 4 4 4 15 15 40 5 5 5 15 15 42 6 6 6 15 15 44 17 17 32 18 18 33 23 23 32 24 24 33 7 7 28 8 8 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 18 50 51 52 53 54 20 36 36 11 12 13 12 13 13 14 16 16 17 23 23 18 24 24 19 21 21 25 26 27 26 27 27 22 34 34 12 28 28 13 29 29 3 14 14 21 22 22 20 35 35 20 37 37 30 38 38 31 39 39 15 40 41 40 41 41 15 42 43 42 43 43 15 44 45 44 45 45 32 46 46 33 47 47 32 48 48 33 49 49 28 30 30 29 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">111.6123 117.9626 110.7519 110.0019 110.628 112.5764 112.42 116.7342 107.9637 109.8874 102.7743 106.6501 106.6048 113.2521 113.1999 113.3195 109.5116 129.6742 120.8137 120.8834 121.3417 117.7568 120.8477 121.3745 117.7609 108.5585 121.8303 129.6111 112.3684 105.7959 110.6149 108.254 109.7393 109.9605 118.2871 121.1279 120.5836 123.4269 113.3097 123.2568 123.2597 113.4826 123.2521 119.5849 107.5433 132.8718 121.0477 117.941 120.873 117.4216 121.3129 121.2653 120.7734 119.763 119.4558 121.2192 118.8418 119.9386 121.1935 118.992 119.8144 109.1698 110.3137 103.4465 113.3396 110.001 110.1101 111.337 103.1141 109.0878 110.5404 111.912 110.5041 109.5227 110.8786 102.9353 112.0823 111.5004 109.5609 116.5981 120.2867 123.1109 116.6697 121.8143 121.512 118.7565 121.9354 119.3042 118.7411 120.4593 120.7971 122.406 115.2055 122.3884 115.2945 122.3426 122.3629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">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 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">19 19 19 10 10 18 18 17 17 50 50 50 51 51 51 52 52 52 53 53 54 54 20 20 20 36 36 36 15 15 36 36 1 1 12 12 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 16 16 10 10 14 14 10 10 23 23 10 10 17 17 10 10 24 24 10 10 18 18 11 11 21 21 11 11 19 19 9 9 9 26 26 26 27 27 27 9 9 9 25 25 25 27 27 27 9 9 9 25 25 25 26 26 26 11 11 34 34 2 2 12 12 2 2 13 13 9 9 22 22 9 9 21 21 12 12 38 38 13 13 39 39 17 17 46 46 18 18 47 47 23 23 48 48 24 24 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">10 10 10 19 19 17 17 18 18 25 25 25 26 26 26 27 27 27 32 32 33 33 15 15 15 15 15 15 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 22 22 22 22 28 28 28 28 29 29 29 29 21 21 21 21 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">11 12 13 3 14 12 28 13 29 15 40 41 15 42 43 15 44 45 28 30 29 31 25 26 27 25 26 27 21 22 21 22 14 16 14 16 14 16 17 23 17 23 17 23 18 24 18 24 18 24 19 21 19 21 22 34 22 34 2 28 2 28 30 38 30 38 2 29 2 29 31 39 31 39 1 3 1 3 20 35 20 35 4 40 41 4 40 41 4 40 41 5 42 43 5 42 43 5 42 43 6 44 45 6 44 45 6 44 45 20 37 20 37 32 46 32 46 33 47 33 47 14 35 14 35 16 37 16 37 32 48 32 48 33 49 33 49 7 30 7 30 8 31 8 31 7 28 7 28 8 29 8 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">0.0157 119.3771 -119.2675 -179.898 0.029 -5.0777 175.8272 5.0883 -175.7462 90.5571 -34.6089 -152.3495 54.2795 172.8198 -69.7159 -83.8576 40.3466 157.4293 -1.0971 178.9952 178.9494 -1.1322 43.1931 161.1253 -79.8323 167.5063 -74.5615 44.4809 94.2621 -89.9765 -29.0666 146.6949 -0.0574 -179.7958 -114.7147 65.5469 114.5233 -65.2151 120.5806 -57.8385 -127.1048 54.4762 3.5976 -174.8215 -120.5874 57.881 127.1506 -54.3811 -3.5778 174.8906 0.0769 -179.9634 179.8424 -0.1979 179.6921 0.1238 -0.0207 -179.5891 0.6298 179.636 179.104 -1.8898 -179.8934 0.3644 1.6398 -178.1024 -0.6632 -179.7479 -179.1854 1.7299 -179.9407 -0.0714 -1.4268 178.4425 -0.0662 179.8472 179.9783 -0.1084 0.1539 -179.9916 -179.8957 -0.0412 -173.3821 -49.9945 73.7548 70.1504 -166.4619 -42.7127 -49.8663 73.5214 -162.7294 -58.7408 -172.7253 63.6401 61.9069 -52.0776 -175.7123 -178.215 67.8005 -55.8342 -43.3479 -166.8459 69.9141 -167.8863 68.6157 -54.6243 73.1422 -50.3558 -173.5958 0.2738 -178.6999 179.8445 0.8709 -179.775 -0.5048 1.1281 -179.6017 179.737 0.4534 -1.0974 179.619 175.7384 -4.1162 0.1013 -179.7533 -176.0889 2.8879 -0.3197 178.6571 -0.6955 -179.9621 179.0439 -0.2227 0.5617 -179.9987 -179.3065 0.1331 -179.9988 -0.0977 0.7536 -179.3453 -179.9283 0.1533 -0.6424 179.4392 179.8079 -0.0998 -0.9058 179.1864 -179.8157 0.097 0.7467 -179.3406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 28920 NPrTT= 150087 LenC2= 22686 LenP2D= 68690.</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= 372 RedAO= T EigKep= 3.36D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 24 out of a maximum of 318</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.97934 2.67536 2.65933 2.66020 2.35572 2.78584 1.86905 2.76114 1.87636 2.78431 1.87047 2.64893 1.86959 2.65007 1.86926 2.80233 2.65975 1.94261 2.88068 2.85925 2.86190 2.66100 2.65732 2.67432 2.68358 2.67999 2.67743 2.81705 2.65007 2.94481 2.94671 2.95419 2.66736 2.06975 2.66530 2.65929 2.69857 2.71284 2.07183 2.06531 2.64896 2.06912 2.65411 2.06896 2.09461 2.07731 2.08437 2.10588 2.09003 2.08664 2.66270 2.06998 2.65822 2.06341 2.68066 2.06527 2.68491 2.07257 1.92416 2.06371 1.91745 1.87725 1.91918 1.94173 1.93668 2.27794 1.94252 2.02681 1.76753 1.85762 1.85495 2.00582 2.00155 1.95313 1.93735 2.26564 2.08009 2.11396 2.12215 2.04481 2.11610 2.11987 2.04487 1.91425 2.14078 2.22810 1.97369 1.93799 1.84863 1.91549 1.88458 1.90037 2.08463 2.11070 2.08765 2.14211 2.00541 2.13561 2.13664 2.00881 2.13769 2.14084 1.88140 2.26094 2.05844 2.15882 2.06478 2.07511 2.09197 2.11610 2.12072 2.07573 2.08591 2.12881 2.07227 2.08205 2.12671 2.07289 2.08354 1.93215 1.95158 1.82084 1.91776 1.93461 1.90505 1.95641 1.84458 1.92245 1.91695 1.92062 1.90081 1.95485 1.94174 1.81244 1.91953 1.92108 1.91144 2.07213 2.07449 2.13656 2.07212 2.10410 2.10696 2.07995 2.12606 2.07713 2.08005 2.09940 2.10370 2.14329 2.03489 2.10499 2.03655 2.14173 2.10489 0.01113 2.11340 -2.08531 3.13470 -0.00622 0.11827 -3.01250 -0.11893 3.01363 1.55953 -0.58512 -2.64175 1.03651 3.12438 -1.10823 -1.38016 0.77616 2.83066 -0.02546 3.12228 3.12854 -0.01959 -0.47030 1.69186 -2.53091 2.36975 -1.75128 0.30913 2.67689 -0.51724 -0.15139 2.93766 -0.01230 -3.13821 -2.00634 1.15093 1.97678 -1.14913 1.74942 -1.31787 -2.59278 0.62312 -0.26992 2.94598 -1.75168 1.31414 2.59425 -0.62312 0.26928 -2.94809 0.00950 3.14044 3.13730 -0.01495 3.12088 0.00124 -0.00394 -3.12358 0.08987 -3.06334 -3.12286 0.00712 3.06366 -0.06760 -0.00644 -3.13770 -0.08805 3.06323 3.12619 -0.00572 -3.06340 0.06803 0.00538 3.13681 -0.00186 3.14046 -3.13212 0.01021 0.01729 -3.12035 -3.13698 0.00857 -2.89290 -0.72875 1.37835 1.21583 -2.90320 -0.79610 -0.85337 1.31078 -2.86530 -0.85239 -2.89738 1.29338 1.34259 -0.70240 -2.79482 -2.88118 1.35702 -0.73540 -0.69939 -2.86814 1.30754 -2.81844 1.29599 -0.81151 1.38592 -0.78284 -2.89034 0.02011 -3.07767 3.14004 0.04226 3.13120 -0.00744 0.00039 -3.13826 -3.13335 0.00736 -0.00078 3.13992 3.09095 -0.05465 -0.00099 3.13659 -3.10642 -0.00889 -0.01754 3.07998 -0.00168 -3.13295 3.12953 -0.00174 0.00137 3.13475 -3.13000 0.00338 3.13909 -0.00888 -0.00556 3.12965 -3.14013 0.00785 0.00235 -3.13286 -3.13805 0.00955 -0.00648 3.14111 3.14021 -0.00817 0.00684 -3.14154</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000007 0.006366 0.001345</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">-1.100085e-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="58">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 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">10 19 17 18 19 25 50 26 51 27 52 32 53 33 54 15 20 36 11 12 13 14 16 17 23 18 24 19 21 25 26 27 22 34 28 29 21 22 35 37 30 38 31 39 40 41 42 43 44 45 32 46 33 47 32 48 33 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.5767 1.4157 1.4073 1.4077 1.2466 1.4742 0.9891 1.4611 0.993 1.4733 0.9898 1.4018 0.9894 1.4024 0.9892 1.483 1.4076 1.028 1.5244 1.513 1.5144 1.4081 1.4062 1.4152 1.4201 1.4182 1.4168 1.4907 1.4024 1.5583 1.5593 1.5633 1.4115 1.0953 1.4104 1.4072 1.428 1.4356 1.0964 1.0929 1.4018 1.0949 1.4045 1.0948 1.1084 1.0993 1.103 1.1144 1.106 1.1042 1.409 1.0954 1.4067 1.0919 1.4185 1.0929 1.4208 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">10 17 25 26 27 32 33 15 15 20 1 1 1 11 11 12 10 10 14 10 10 17 10 10 18 11 11 19 9 9 9 25 25 26 11 11 22 2 2 12 2 2 13 1 1 3 9 9 21 14 14 20 16 16 20 12 12 30 13 13 31 4 4 4 15 15 40 5 5 5 15 15 42 6 6 6 15 15 44 17 17 32 18 18 33 23 23 32 24 24 33 7 7 28 8 8 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">19 18 50 51 52 53 54 20 36 36 11 12 13 12 13 13 14 16 16 17 23 23 18 24 24 19 21 21 25 26 27 26 27 27 22 34 34 12 28 28 13 29 29 3 14 14 21 22 22 20 35 35 20 37 37 30 38 38 31 39 39 15 40 41 40 41 41 15 42 43 42 43 43 15 44 45 44 45 45 32 46 46 33 47 47 32 48 48 33 49 49 28 30 30 29 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">110.2435 118.2407 109.8614 107.5422 109.9584 111.2514 110.9629 130.4997 111.3015 116.1197 101.2705 106.4319 106.2797 114.9262 114.6817 111.9077 111.002 129.8089 119.1832 121.1188 121.5923 117.1591 121.2414 121.4616 117.1621 109.6805 122.6563 127.66 113.0705 111.0334 105.9167 109.7614 107.9845 108.8868 119.4373 120.9329 119.6179 122.7331 114.9024 122.3615 122.4206 115.0967 122.4807 122.66 107.7984 129.5415 117.9492 123.6765 118.3081 118.8917 119.8587 121.2492 121.5082 118.9381 119.5061 121.9725 118.7334 119.2915 121.8519 118.7689 119.3767 110.72 111.8159 104.3146 109.8764 110.8473 109.149 112.0921 105.6937 110.1406 109.8376 110.0492 108.9012 112.0075 111.2469 103.8448 109.9844 110.0647 109.523 118.7235 118.8594 122.4168 118.7232 120.5554 120.7213 119.1714 121.8125 119.0135 119.1772 120.2857 120.5354 122.7991 116.5914 120.6086 116.6844 122.7119 120.6026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">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 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">19 19 19 10 10 18 18 17 17 50 50 50 51 51 51 52 52 52 53 53 54 54 20 20 20 36 36 36 15 15 36 36 1 1 12 12 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 16 16 10 10 14 14 10 10 23 23 10 10 17 17 10 10 24 24 10 10 18 18 11 11 21 21 11 11 19 19 9 9 9 26 26 26 27 27 27 9 9 9 25 25 25 27 27 27 9 9 9 25 25 25 26 26 26 11 11 34 34 2 2 12 12 2 2 13 13 9 9 22 22 9 9 21 21 12 12 38 38 13 13 39 39 17 17 46 46 18 18 47 47 23 23 48 48 24 24 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">10 10 10 19 19 17 17 18 18 25 25 25 26 26 26 27 27 27 32 32 33 33 15 15 15 15 15 15 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 22 22 22 22 28 28 28 28 29 29 29 29 21 21 21 21 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">11 12 13 3 14 12 28 13 29 15 40 41 15 42 43 15 44 45 28 30 29 31 25 26 27 25 26 27 21 22 21 22 14 16 14 16 14 16 17 23 17 23 17 23 18 24 18 24 18 24 19 21 19 21 22 34 22 34 2 28 2 28 30 38 30 38 2 29 2 29 31 39 31 39 1 3 1 3 20 35 20 35 4 40 41 4 40 41 4 40 41 5 42 43 5 42 43 5 42 43 6 44 45 6 44 45 6 44 45 20 37 20 37 32 46 32 46 33 47 33 47 14 35 14 35 16 37 16 37 32 48 32 48 33 49 33 49 7 30 7 30 8 31 8 31 7 28 7 28 8 29 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">0.6416 121.0931 -119.4757 179.6054 -0.3598 6.7919 -172.5902 -6.8313 172.6537 89.1901 -33.6954 -151.5218 59.2876 178.9225 -63.5972 -78.9576 44.5921 162.3094 -1.4534 178.8982 179.2529 -1.1221 -26.8921 96.9917 -144.9551 135.7444 -100.3718 17.6814 153.2527 -29.7638 -8.708 168.2755 -0.7081 -179.8023 -114.9556 65.9501 113.2559 -65.8383 100.2189 -75.5226 -148.5731 35.6854 -15.4784 168.7801 -100.349 75.3083 148.6561 -35.6866 15.4409 -168.9018 0.5462 179.9357 179.7493 -0.8613 178.8059 0.0676 -0.2256 -178.9639 5.1489 -175.5146 -178.9277 0.4088 175.534 -3.8733 -0.3688 -179.7761 -5.0422 175.5106 179.1209 -0.3263 -175.5193 3.8974 0.3078 179.7245 -0.1056 179.9324 -179.4563 0.5817 0.9951 -178.78 -179.7312 0.4938 -165.7754 -41.7716 78.9531 69.6457 -166.3506 -45.6259 -48.9254 75.0784 -164.197 -48.7286 -165.908 74.2079 77.0217 -40.1576 -160.0417 -164.966 77.8547 -42.0294 -40.0962 -164.3526 74.8902 -161.4949 74.2487 -46.5085 79.3773 -44.8791 -165.6363 1.1559 -176.3207 179.911 2.4344 179.4057 -0.424 0.0211 -179.8087 -179.5309 0.4186 -0.0462 179.9033 177.0917 -3.1364 -0.0571 179.7147 -177.9822 -0.5197 -1.0089 176.4537 -0.0974 -179.5063 179.3067 -0.1022 0.078 179.6081 -179.3352 0.1949 179.8561 -0.5092 -0.3205 179.3143 -179.9164 0.4502 0.1341 -179.4993 -179.7953 0.5481 -0.3696 179.9737 179.9214 -0.4679 0.3925</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.470816"
                                 y3="-0.221769"
                                 z3="2.056061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.997053"
                                 y3="0.547689"
                                 z3="-0.930723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.049329"
                                 y3="-0.665992"
                                 z3="3.648586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.393828"
                                 y3="2.180339"
                                 z3="-1.107996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.943716"
                                 y3="-1.170708"
                                 z3="-2.402341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.540705"
                                 y3="-0.770516"
                                 z3="1.886084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.254788"
                                 y3="5.217558"
                                 z3="-0.447189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.246078"
                                 y3="-3.935482"
                                 z3="-1.298981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.994233"
                                 y3="-1.232813"
                                 z3="-0.347585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.545854"
                                 y3="-0.079524"
                                 z3="0.566238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106691"
                                 y3="-0.335858"
                                 z3="0.130009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.006853"
                                 y3="1.318614"
                                 z3="0.291346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.503877"
                                 y3="-1.125443"
                                 z3="0.084035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.690883"
                                 y3="-0.596627"
                                 z3="1.265454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.98329"
                                 y3="-0.10826"
                                 z3="-0.396164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.44397"
                                 y3="-0.343772"
                                 z3="-1.14079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.189148"
                                 y3="1.559321"
                                 z3="-0.423682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.665685"
                                 y3="-0.7681"
                                 z3="-0.622578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.173121"
                                 y3="-0.522894"
                                 z3="2.47984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.60742"
                                 y3="-0.87209"
                                 z3="-0.138242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.042615"
                                 y3="-0.864448"
                                 z3="1.160748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.815227"
                                 y3="-0.61819"
                                 z3="-1.27024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.288807"
                                 y3="2.434934"
                                 z3="0.76824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.291406"
                                 y3="-2.490686"
                                 z3="0.34795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.471438"
                                 y3="1.091857"
                                 z3="-1.23348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.248537"
                                 y3="-0.686532"
                                 z3="-1.095469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.34151"
                                 y3="0.368062"
                                 z3="1.039738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.662495"
                                 y3="2.845344"
                                 z3="-0.715085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.589877"
                                 y3="-1.701287"
                                 z3="-1.099402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.71687"
                                 y3="3.728711"
                                 z3="0.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.184155"
                                 y3="-3.458698"
                                 z3="-0.100604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.903262"
                                 y3="3.916439"
                                 z3="-0.232437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.324061"
                                 y3="-3.047723"
                                 z3="-0.821317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.168366"
                                 y3="-0.149674"
                                 z3="-2.021488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.652058"
                                 y3="-1.065028"
                                 z3="2.045392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.301807"
                                 y3="-1.898968"
                                 z3="0.389848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.27024"
                                 y3="-0.651605"
                                 z3="-2.26281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.381534"
                                 y3="2.267127"
                                 z3="1.354699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.407325"
                                 y3="-2.788971"
                                 z3="0.918511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.457294"
                                 y3="1.416486"
                                 z3="-0.955501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.510046"
                                 y3="0.843541"
                                 z3="-2.317973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.987501"
                                 y3="0.118252"
                                 z3="-1.291072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.708471"
                                 y3="-1.498931"
                                 z3="-0.508008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.226916"
                                 y3="1.024724"
                                 z3="1.049731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.489426"
                                 y3="0.88737"
                                 z3="1.519391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.580859"
                                 y3="2.975904"
                                 z3="-1.277858">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.47881"
                                 y3="-1.398854"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.172344"
                                 y3="4.598241"
                                 z3="0.872985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.008555"
                                 y3="-4.508622"
                                 z3="0.109765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.14896"
                                 y3="2.757059"
                                 z3="-0.357798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.201634"
                                 y3="-1.820993"
                                 z3="-2.357145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.454955"
                                 y3="-1.111942"
                                 z3="1.796037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.101448"
                                 y3="5.304244"
                                 z3="-0.958467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.025066"
                                 y3="-4.873917"
                                 z3="-1.063938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.25869999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1829917 0.0744339 0.0633071</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.08869 -0.06283 -0.05878 -0.04733 -0.03556 -0.02221 0.00206 0.00689 0.02021 0.02114 0.02692 0.05256 0.05617 0.06440 0.07496 0.07852 0.08335 0.08769 0.09672 0.10225 0.10491 0.11004 0.11149 0.11629 0.11886 0.12191 0.12928 0.13159 0.13363 0.13791 0.13905 0.14891 0.15106 0.15616 0.15727 0.16384 0.17088 0.17167 0.17267 0.17747 0.18085 0.18449 0.18708 0.19331 0.20475 0.20553 0.20983 0.21250 0.22151 0.22408 0.22951 0.23523 0.24126 0.24392 0.24780 0.25791 0.25979 0.26389 0.26964 0.27314 0.28278 0.28737 0.28972 0.29529 0.29889 0.30101 0.30396 0.30875 0.31414 0.31621 0.31917 0.32807 0.32954 0.33537 0.33804 0.33859 0.34238 0.34510 0.35135 0.35395 0.35974 0.36123 0.36497 0.36660 0.37125 0.37827 0.38089 0.38462 0.38961 0.39602 0.39840 0.40161 0.40443 0.40843 0.41052 0.41325 0.42081 0.42503 0.43182 0.43496 0.44477 0.45167 0.45507 0.46344 0.46984 0.47210 0.47663 0.48148 0.48551 0.49233 0.50047 0.50972 0.51302 0.51524 0.52253 0.52824 0.53707 0.55120 0.55736 0.56178 0.57700 0.58694 0.59573 0.60259 0.60819 0.61120 0.62468 0.62856 0.63379 0.63727 0.64186 0.64652 0.66004 0.66673 0.67018 0.67877 0.68116 0.68697 0.69218 0.69647 0.69965 0.70818 0.72474 0.73749 0.74397 0.74974 0.75697 0.78536 0.79890 0.80742 0.81245 0.81376 0.81776 0.81961 0.83056 0.84023 0.84170 0.84804 0.85588 0.86201 0.87484 0.88227 0.88732 0.89357 0.90436 0.92377 0.92715 0.93218 0.94295 0.94617 0.94930 0.95753 0.96613 0.97760 0.98013 0.98948 1.00087 1.00412 1.00775 1.01858 1.02076 1.02986 1.03831 1.04167 1.05584 1.06116 1.07318 1.09058 1.09437 1.10639 1.12515 1.13964 1.15389 1.16528 1.17028 1.18284 1.18795 1.20436 1.23219 1.23446 1.24084 1.24875 1.26391 1.29329 1.33045 1.33816 1.36909 1.37917 1.42137 1.45928 1.46438 1.49450 1.58006 1.66171 1.67898 1.70675 1.72337 1.72695 1.74114 1.80805 1.83974 22.24522 22.37208 22.39492 22.45970 22.50291 22.51262 22.53424 22.55455 22.56980 22.58275 22.58658 22.59305 22.59669 22.63858 22.65522 22.68078 22.69134 22.70841 22.71666 22.72985 22.76752 22.78970 22.79661 22.81982 31.55655 41.47785 41.49061 41.50622 41.51357 41.51643 41.55152 41.55701 41.58875</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                                 id="a24"
                                 x3="2.00309"
                                 y3="-2.427381"
                                 z3="-0.155681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.851633"
                                 y3="1.210104"
                                 z3="-1.018521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.596844"
                                 y3="-1.206847"
                                 z3="-1.344251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.365688"
                                 y3="0.118329"
                                 z3="0.682133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.170739"
                                 y3="2.779142"
                                 z3="-0.50885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.6064"
                                 y3="-1.900317"
                                 z3="-1.107909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.103765"
                                 y3="3.844318"
                                 z3="0.282383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.785635"
                                 y3="-3.48376"
                                 z3="-0.649962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.430689"
                                 y3="3.94031"
                                 z3="-0.209827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.097348"
                                 y3="-3.211557"
                                 z3="-1.123172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.108615"
                                 y3="0.145929"
                                 z3="-1.844074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.347068"
                                 y3="-0.645845"
                                 z3="2.603993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.389434"
                                 y3="-0.95309"
                                 z3="1.458038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.566074"
                                 y3="-0.186859"
                                 z3="-1.743149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.518283"
                                 y3="2.500434"
                                 z3="0.870552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.99591"
                                 y3="-2.635171"
                                 z3="0.219943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.321325"
                                 y3="1.893399"
                                 z3="-0.325346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.224582"
                                 y3="1.03756"
                                 z3="-1.904752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.241365"
                                 y3="-0.746587"
                                 z3="-2.111959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.1611"
                                 y3="-2.027171"
                                 z3="-0.843678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.308646"
                                 y3="0.213043"
                                 z3="0.111929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.191405"
                                 y3="1.041119"
                                 z3="1.262963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.192927"
                                 y3="2.818924"
                                 z3="-0.900522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.611191"
                                 y3="-1.687672"
                                 z3="-1.478636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.553753"
                                 y3="4.761814"
                                 z3="0.506187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.389863"
                                 y3="-4.506535"
                                 z3="-0.66232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.490078"
                                 y3="2.408672"
                                 z3="-0.873265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.840788"
                                 y3="-2.16021"
                                 z3="-1.396591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.898152"
                                 y3="-1.737233"
                                 z3="1.329816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.876677"
                                 y3="5.207936"
                                 z3="-0.711241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.506215"
                                 y3="-5.096269"
                                 z3="-1.590557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.25869999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1783198 0.0697671 0.0595551</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= 351 352 353 354 354 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 28920 NPrTT= 150087 LenC2= 22318 LenP2D= 67342.</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= 372 RedAO= T EigKep= 3.31D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 352 352 352 353 353 MxSgAt= 54 MxSgA2= 54.</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">-1581.15526508615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.16311171462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007846628466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.51215408986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349042375246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.41244524601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099708843853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.67427333089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261828084887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.68935432779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015080996895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69207179279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002717465004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69293534146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000863548670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69297137675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036035287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69307341088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102034132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309642569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023014807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69308514060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011285087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309868743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013546828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309914400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309915407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309915484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309915499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.69309915501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1581.69309916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.575821570765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.041140345791e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.896921005113e+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=      438274 IEndB=      438274 NGot=   939524096 MDV=   939241219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241219 LenY=   939102394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.78021074e-01 -4.31073959e-01 -9.12164804e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">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 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">0.011982554 0.002319449 0.004094647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484573 0.000818227 -0.002710873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025070341 -0.011158569 0.071011904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018692721 0.017563585 -0.003287407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108372 -0.006296508 -0.023211244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001410039 -0.019762193 0.018661782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012266699 0.029338070 -0.007278987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018189468 -0.024781581 -0.008584562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430469 0.000004436 0.004208066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004502490 -0.001222724 -0.001398542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003677030 -0.000404562 0.016908192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004503960 0.000608353 -0.004954695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003967047 0.001886546 -0.004885734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019392667 0.003695871 -0.000361176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004427907 0.000940411 -0.003702055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759716 0.002720187 -0.011923246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107206 0.003290146 -0.004274044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005833417 -0.001340515 -0.005100187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007416820 0.005943964 -0.053676579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015114263 -0.010823362 0.003398745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014200906 -0.003706503 -0.000350435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005673299 0.002984109 -0.008707632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006570764 -0.005443565 0.002032194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008297499 0.001522996 0.002954956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002997137 -0.011946060 -0.013138682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003613784 0.012638197 -0.000156886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009124561 0.009949484 -0.003844933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008691046 0.001375178 0.006090792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234549 -0.004653904 0.004115769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079274 0.002298238 0.001665702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226661 0.000499839 0.001003131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947629 -0.006205915 0.000974013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001971515 0.007187518 -0.000127045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001872167 0.000428425 -0.002832871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001970971 -0.000577879 0.001381569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145303 0.005129751 -0.002241169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002146723 -0.001394663 -0.000279431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204479 0.000315604 0.000473580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740328 -0.000585703 0.000154681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004373636 -0.003419320 0.001414270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005047154 -0.003854574 0.006832060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002068577 -0.001894624 0.007093560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713008 -0.001760439 0.009217383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001057783 0.003267689 -0.003204330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313558 0.003689177 -0.005055659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005191337 0.000221326 -0.003147187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238607 0.000455737 -0.000674351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612674 0.002979283 0.000560116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627290 -0.007648845 0.001210943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412283 0.006280064 0.007191050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004837843 -0.001455030 0.004764723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006835473 -0.003186882 0.000558640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003419736 -0.000131999 0.002045271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882116 0.003304060 -0.000907798</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071011904</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010155287</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71928587597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931095245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025076475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931022967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000722775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931128411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001054436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931129694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931132608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931132875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931132887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71931132904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</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">-1581.71931133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.574396854589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029209227046e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.838207951239e+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=      438274 IEndB=      438274 NGot=   939524096 MDV=   939241219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241219 LenY=   939102394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="372">-18.823505 -18.803903 -18.803618 -18.799517 -18.789688 -18.785950 -18.774741 -18.750107 -14.027931 -10.017887 -9.992428 -9.983755 -9.983311 -9.983093 -9.982828 -9.978676 -9.974079 -9.972010 -9.966986 -9.960478 -9.929436 -9.926819 -9.926014 -9.925661 -9.925374 -9.922825 -9.921879 -9.920287 -9.919642 -9.918942 -9.918646 -9.913173 -9.910844 -1.010395 -0.986538 -0.982586 -0.982125 -0.967303 -0.952592 -0.944290 -0.923058 -0.870348 -0.800885 -0.798445 -0.789945 -0.746702 -0.732133 -0.711811 -0.704554 -0.689104 -0.681208 -0.679457 -0.647369 -0.635098 -0.629155 -0.601327 -0.592183 -0.590967 -0.567435 -0.561790 -0.548294 -0.537465 -0.528093 -0.516418 -0.497409 -0.489766 -0.483025 -0.480072 -0.478366 -0.466865 -0.462472 -0.451435 -0.447619 -0.443965 -0.431477 -0.426552 -0.419578 -0.413277 -0.405460 -0.404552 -0.402726 -0.399493 -0.398060 -0.390331 -0.389084 -0.380027 -0.376576 -0.369931 -0.365404 -0.363353 -0.360740 -0.354599 -0.349780 -0.346329 -0.343167 -0.338510 -0.327465 -0.317572 -0.316211 -0.314166 -0.309608 -0.307398 -0.305503 -0.297443 -0.290670 -0.282076 -0.279611 -0.267505 -0.249761 -0.247098 -0.244757 -0.241940 -0.236961 -0.223074 -0.214582 -0.206519 -0.199871 -0.188244 -0.084752 -0.062243 -0.050383 -0.049002 -0.036371 -0.030343 -0.008984 0.006149 0.011813 0.022918 0.023712 0.037559 0.046435 0.052801 0.066686 0.074323 0.080929 0.086503 0.091074 0.094297 0.096918 0.098783 0.103890 0.108121 0.113031 0.120257 0.125640 0.126737 0.128256 0.134949 0.138664 0.141927 0.143934 0.145682 0.147640 0.154301 0.158119 0.162628 0.164726 0.171028 0.179306 0.180554 0.187226 0.190014 0.192967 0.196209 0.197271 0.208863 0.214220 0.220345 0.235506 0.240138 0.241909 0.251222 0.252721 0.256056 0.259580 0.266727 0.269133 0.276195 0.279638 0.286552 0.287386 0.289176 0.293708 0.296852 0.300958 0.303163 0.306586 0.308852 0.313124 0.316621 0.322856 0.324838 0.329304 0.338040 0.340247 0.343575 0.345828 0.349454 0.352564 0.357338 0.363290 0.364483 0.371210 0.373697 0.375315 0.376018 0.382329 0.384078 0.387752 0.392445 0.401062 0.403044 0.407401 0.411657 0.415139 0.422168 0.423816 0.431665 0.438909 0.443406 0.449487 0.457694 0.460090 0.466517 0.470272 0.476408 0.482503 0.484173 0.494734 0.498509 0.504714 0.512395 0.519573 0.529216 0.532242 0.535755 0.551227 0.560631 0.571165 0.573043 0.583206 0.603326 0.605214 0.609519 0.613183 0.616228 0.620988 0.623709 0.629953 0.649363 0.661078 0.665379 0.668202 0.673257 0.683019 0.687872 0.689729 0.698078 0.700257 0.712138 0.725628 0.742602 0.744562 0.750518 0.774567 0.777344 0.789128 0.793999 0.804406 0.806048 0.810587 0.830565 0.832551 0.835480 0.842340 0.847034 0.855068 0.859127 0.872487 0.882152 0.888442 0.898426 0.908667 0.916061 0.917479 0.927533 0.935852 0.941895 0.947773 0.952484 0.967589 0.974343 0.980694 0.990229 0.994051 1.000824 1.004254 1.009565 1.013076 1.022955 1.034089 1.038167 1.063034 1.068528 1.069936 1.081010 1.084838 1.090040 1.104172 1.125393 1.131063 1.165101 1.174132 1.187453 1.201821 1.207938 1.210238 1.224625 1.228151 1.239899 1.251451 1.286765 1.316307 1.325818 1.354323 1.369394 1.413329 1.465401 1.475260 1.517750 1.550782 1.622677 1.635307 1.697884 1.705917 1.718557 1.728073 1.797657 1.818456 22.242329 22.374127 22.385200 22.440780 22.493286 22.513298 22.532551 22.553895 22.564741 22.567428 22.572874 22.580068 22.584868 22.625160 22.642441 22.673046 22.689149 22.696819 22.705055 22.727500 22.758987 22.779304 22.795280 22.805793 31.551586 41.450372 41.466645 41.488710 41.501896 41.510621 41.541711 41.556335 41.586698</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="372">29.114862 29.116814 29.116808 29.118831 29.115451 29.118711 29.118483 29.117015 22.046173 15.955504 15.957088 15.954481 15.957150 15.954555 15.957163 15.958657 15.959324 15.957353 15.958675 15.958481 15.951116 15.952699 15.950556 15.952683 15.954367 15.954092 15.953226 15.954345 15.954104 15.954348 15.952922 15.952787 15.954187 2.538767 2.450623 2.583700 2.584911 2.483819 2.529709 2.541026 2.675377 1.893340 1.663274 1.589214 1.605020 1.697038 1.681805 1.704483 1.664610 1.795235 1.722713 1.722919 1.615660 1.609667 1.840301 1.712663 1.602900 1.550086 1.678662 1.607971 1.737369 1.582874 1.611208 1.518476 1.498964 1.721943 1.455231 1.504390 1.612402 1.513172 1.310272 1.606351 1.468114 1.469560 1.591357 1.466699 1.682278 1.529900 1.436947 1.396209 1.260077 1.311199 1.331613 1.473907 1.609999 1.471795 1.595098 1.271288 1.564680 2.235433 1.521516 1.634380 1.481923 1.757763 1.447976 1.715540 1.561847 2.199728 2.060885 2.023610 1.917217 1.874016 1.972656 2.012885 2.062363 1.554009 1.688550 2.161182 1.931498 1.450148 2.095078 1.665178 2.070117 2.111012 1.835197 1.776111 1.850254 1.678484 1.748197 1.687605 1.536310 1.582302 1.669134 1.890036 1.678575 1.918726 1.533103 1.525274 1.451430 1.698053 2.204389 2.290762 1.626644 1.515777 1.600308 1.465893 1.695109 1.611234 1.832762 1.603062 1.629234 2.047026 1.460945 1.745436 1.655801 1.393127 1.444374 1.406097 1.557985 1.780914 1.703574 1.729478 1.572254 1.561991 1.674247 2.063110 2.038115 1.752949 1.762067 1.750962 1.762787 1.822714 1.759008 2.040938 1.729318 1.616242 1.445214 1.288543 1.368992 1.955332 1.391422 1.842289 1.251898 1.583727 1.661218 1.234865 1.686463 1.489921 1.750971 1.840990 1.439597 1.446467 1.494852 1.735739 1.751292 2.036685 1.792191 1.820362 1.778675 1.873221 1.869415 1.793657 1.746989 1.505882 1.618641 1.603612 1.729109 1.661536 1.814840 2.014560 1.986106 1.860571 2.112023 1.989821 1.900172 1.893678 2.324707 2.107940 2.002322 2.011854 2.106807 1.939960 2.099459 2.128374 2.092863 1.898447 1.983886 1.828525 2.099158 2.274261 1.943890 1.804314 2.182077 2.248956 1.847404 2.257123 1.978467 2.038732 1.978825 1.951616 1.889208 2.265844 2.232985 2.080006 2.283384 1.932228 2.322458 1.996703 2.341437 2.055137 2.615298 2.337524 2.409074 2.624620 2.906680 2.753122 2.987005 3.002880 2.382728 2.483139 2.195459 2.347290 2.373708 2.564804 2.593766 2.455979 2.457405 2.498909 2.515565 2.381616 2.796969 2.162978 2.314492 2.517455 2.744974 2.617919 2.580594 2.601699 2.617521 2.554085 2.773901 2.854961 2.689831 2.962680 2.706869 2.819149 2.633034 2.871823 2.666110 2.979259 2.859201 2.735458 2.807259 2.754649 2.733922 2.769680 2.813691 2.573518 2.600900 2.847693 2.797650 2.766864 2.806335 2.802495 2.876891 2.903818 2.893178 2.752377 2.911865 2.879404 3.000980 2.849093 2.857513 2.679739 2.660144 2.658213 2.860587 2.963059 2.752426 2.899000 2.768003 2.994842 2.718350 2.883703 2.885869 2.728316 2.801412 2.969997 3.075463 2.793977 2.882938 3.110453 2.853864 2.881705 2.951736 3.037633 3.657450 3.062977 3.018522 3.192362 4.056553 4.835581 4.764629 5.121660 5.058105 5.057963 4.744330 5.422419 5.452370 57.408938 57.407955 57.407095 57.410170 57.405315 57.405386 57.406277 57.400150 57.403337 57.401146 57.402789 57.406010 57.402400 57.382444 57.409950 57.401202 57.397752 57.401186 57.402656 57.399296 57.400651 57.388101 57.380118 57.394445 80.069481 105.850179 105.851028 105.848366 105.845776 105.845573 105.845190 105.842596 105.838307</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.574396854589D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28455.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T23:50:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="372">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        x3="3.43068869"
                        y3="3.94030983"
                        z3="-0.20982665"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.09734828"
                        y3="-3.21155711"
                        z3="-1.12317234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.10861479"
                        y3="0.14592895"
                        z3="-1.84407432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.34706845"
                        y3="-0.6458452"
                        z3="2.60399307"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.38943384"
                        y3="-0.95308972"
                        z3="1.45803821"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.56607416"
                        y3="-0.18685937"
                        z3="-1.74314928"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51828336"
                        y3="2.50043407"
                        z3="0.87055244"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.99590981"
                        y3="-2.63517102"
                        z3="0.21994263"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.32132489"
                        y3="1.89339922"
                        z3="-0.325346"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.22458215"
                        y3="1.03756008"
                        z3="-1.904752"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.24136459"
                        y3="-0.74658706"
                        z3="-2.11195872"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.16110021"
                        y3="-2.02717096"
                        z3="-0.84367847"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.30864575"
                        y3="0.21304266"
                        z3="0.11192875"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.19140524"
                        y3="1.04111884"
                        z3="1.26296255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.19292682"
                        y3="2.81892394"
                        z3="-0.90052151"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.61119102"
                        y3="-1.68767229"
                        z3="-1.47863599"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.55375291"
                        y3="4.76181368"
                        z3="0.50618709"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.38986278"
                        y3="-4.50653503"
                        z3="-0.66232"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.49007808"
                        y3="2.40867223"
                        z3="-0.87326529"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.84078846"
                        y3="-2.16020972"
                        z3="-1.39659084"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.89815159"
                        y3="-1.73723281"
                        z3="1.32981601"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.87667669"
                        y3="5.20793574"
                        z3="-0.71124131"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.50621462"
                        y3="-5.09626863"
                        z3="-1.59055683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.25869999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H21NO8)]</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="1.78964"
                        y3="-0.1708"
                        z3="2.06997"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.37584"
                        y3="0.41633"
                        z3="-0.63619"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.33381"
                        y3="-0.56611"
                        z3="3.85534"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.08141"
                        y3="1.82049"
                        z3="-1.55539"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.45012"
                        y3="-1.7529"
                        z3="-2.06651"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.46683"
                        y3="-0.9318"
                        z3="1.71061"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.94377"
                        y3="5.2333"
                        z3="-0.38283"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.94235"
                        y3="-4.20931"
                        z3="-1.63028"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.05341"
                        y3="-0.62261"
                        z3="0.54444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.67286"
                        y3="0.01998"
                        z3="0.50924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16659"
                        y3="-0.09754"
                        z3="0.30661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25351"
                        y3="1.38251"
                        z3="0.19996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48406"
                        y3="-1.09526"
                        z3="-0.11665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.49013"
                        y3="-0.33485"
                        z3="1.52941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.17263"
                        y3="-0.13293"
                        z3="-0.29627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.59153"
                        y3="-0.02075"
                        z3="-0.87526"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.57063"
                        y3="1.52013"
                        z3="-0.29904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.79512"
                        y3="-0.86569"
                        z3="-0.60621"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5087"
                        y3="-0.38118"
                        z3="2.63496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.66633"
                        y3="-0.4100"
                        z3="0.43423"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.88149"
                        y3="-0.48217"
                        z3="1.62499"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.99177"
                        y3="-0.18744"
                        z3="-0.81327"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.53828"
                        y3="2.57696"
                        z3="0.47989"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.00309"
                        y3="-2.42738"
                        z3="-0.15568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.85163"
                        y3="1.2101"
                        z3="-1.01852"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.59684"
                        y3="-1.20685"
                        z3="-1.34425"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.36569"
                        y3="0.11833"
                        z3="0.68213"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.17074"
                        y3="2.77914"
                        z3="-0.50885"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.6064"
                        y3="-1.90032"
                        z3="-1.10791"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.10377"
                        y3="3.84432"
                        z3="0.28238"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.78564"
                        y3="-3.48376"
                        z3="-0.64996"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.43069"
                        y3="3.94031"
                        z3="-0.20983"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.09735"
                        y3="-3.21156"
                        z3="-1.12317"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.10862"
                        y3="0.14593"
                        z3="-1.84407"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.34707"
                        y3="-0.64585"
                        z3="2.60399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.38943"
                        y3="-0.95309"
                        z3="1.45804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.56607"
                        y3="-0.18686"
                        z3="-1.74315"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51828"
                        y3="2.50043"
                        z3="0.87055"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.99591"
                        y3="-2.63517"
                        z3="0.21994"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.32132"
                        y3="1.8934"
                        z3="-0.32535"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.22458"
                        y3="1.03756"
                        z3="-1.90475"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.24137"
                        y3="-0.74659"
                        z3="-2.11196"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.1611"
                        y3="-2.02717"
                        z3="-0.84368"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.30865"
                        y3="0.21304"
                        z3="0.11193"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.19141"
                        y3="1.04112"
                        z3="1.26296"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.19293"
                        y3="2.81892"
                        z3="-0.90052"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.61119"
                        y3="-1.68767"
                        z3="-1.47864"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.55375"
                        y3="4.76181"
                        z3="0.50619"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.38986"
                        y3="-4.50654"
                        z3="-0.66232"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.49008"
                        y3="2.40867"
                        z3="-0.87327"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.84079"
                        y3="-2.16021"
                        z3="-1.39659"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.89815"
                        y3="-1.73723"
                        z3="1.32982"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.87668"
                        y3="5.20794"
                        z3="-0.71124"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.50622"
                        y3="-5.09627"
                        z3="-1.59056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.25869999999964</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/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1723.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=000190856-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">000190856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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 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="54">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 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="54">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 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000203 0.000057 0.076959 0.023509</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">-4.027548e-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">3297.7681005015</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C24H21NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.817142"
                                 y3="-0.057121"
                                 z3="2.107241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.483745"
                                 y3="0.177522"
                                 z3="-0.574296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.30767"
                                 y3="-0.229544"
                                 z3="3.883475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.884728"
                                 y3="1.894863"
                                 z3="-1.884365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.390165"
                                 y3="-1.770902"
                                 z3="-2.02561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.453712"
                                 y3="-0.527724"
                                 z3="1.60816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.243611"
                                 y3="5.010447"
                                 z3="-0.772465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.882188"
                                 y3="-4.538496"
                                 z3="-1.12754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.00474"
                                 y3="-0.421007"
                                 z3="0.480636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.742418"
                                 y3="-0.006618"
                                 z3="0.533138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.237395"
                                 y3="-0.083889"
                                 z3="0.30369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.384927"
                                 y3="1.298105"
                                 z3="0.115793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.520814"
                                 y3="-1.205356"
                                 z3="0.032495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.455067"
                                 y3="-0.181891"
                                 z3="1.525876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.084347"
                                 y3="0.032076"
                                 z3="-0.429534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.490928"
                                 y3="-0.087051"
                                 z3="-0.899212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.717179"
                                 y3="1.338049"
                                 z3="-0.359897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.85056"
                                 y3="-1.072824"
                                 z3="-0.44234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.516623"
                                 y3="-0.16478"
                                 z3="2.656181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.608051"
                                 y3="-0.273329"
                                 z3="0.386934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.853037"
                                 y3="-0.265797"
                                 z3="1.598951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.897831"
                                 y3="-0.192969"
                                 z3="-0.858046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.713208"
                                 y3="2.540061"
                                 z3="0.267266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.986734"
                                 y3="-2.515781"
                                 z3="0.102869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.692974"
                                 y3="1.289393"
                                 z3="-1.262841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.529114"
                                 y3="-1.116615"
                                 z3="-1.385673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.287239"
                                 y3="0.418442"
                                 z3="0.491104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.372719"
                                 y3="2.548182"
                                 z3="-0.668281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.62962"
                                 y3="-2.179917"
                                 z3="-0.826703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.334234"
                                 y3="3.760977"
                                 z3="-0.030521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.736039"
                                 y3="-3.642722"
                                 z3="-0.272861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.674418"
                                 y3="3.759747"
                                 z3="-0.495404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.06782"
                                 y3="-3.466284"
                                 z3="-0.73529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.019466"
                                 y3="-0.02919"
                                 z3="-1.866551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.34622"
                                 y3="-0.320397"
                                 z3="2.576601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.373898"
                                 y3="-0.652629"
                                 z3="1.411691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.451166"
                                 y3="-0.255853"
                                 z3="-1.798453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.682633"
                                 y3="2.539421"
                                 z3="0.637113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.963926"
                                 y3="-2.648914"
                                 z3="0.470049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.150447"
                                 y3="2.012613"
                                 z3="-0.621571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.054277"
                                 y3="1.01176"
                                 z3="-2.113344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.137331"
                                 y3="-0.704454"
                                 z3="-2.208362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.137259"
                                 y3="-1.864849"
                                 z3="-0.82693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.212841"
                                 y3="0.496646"
                                 z3="-0.109244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.088101"
                                 y3="1.383389"
                                 z3="0.989602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.403998"
                                 y3="2.512088"
                                 z3="-1.035729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.650133"
                                 y3="-2.041409"
                                 z3="-1.189512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.817446"
                                 y3="4.715801"
                                 z3="0.094551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.299132"
                                 y3="-4.646188"
                                 z3="-0.201976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.283811"
                                 y3="2.558788"
                                 z3="-1.269383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.812796"
                                 y3="-2.138023"
                                 z3="-1.305996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.909184"
                                 y3="-1.347519"
                                 z3="1.291534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.18166"
                                 y3="4.918823"
                                 z3="-1.073278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.409382"
                                 y3="-5.400461"
                                 z3="-1.018229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.25869999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,30,31,16,23,24,21,28,29,25,26,27,20,32,33,14,11,12,13,17,18,19,15,10,9,4,5,6,7,8,3,2,1/E:(2,3)(5,6)(8,9)(10,11,12)(14,15)(18,19)(20,21)(26,27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,31.1/rA:54OOO1OOOOONCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s9;s11;s2s12;s2s13;s1s3s14;s9;s14s20;s16s20;s12;s13;s4s15;s5s15;s6s15;s17;s18;s23;s24;s7s28s30;s8s29s31;s16;s21;s9;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1783198 0.0697671 0.0595551</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= 28920 NPrTT= 150087 LenC2= 22318 LenP2D= 67342.</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= 372 RedAO= T EigKep= 3.31D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 350 350 351 352 353 MxSgAt= 54 MxSgA2= 54.</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">-1581.20072831738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.14792430471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052804012669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.49067944878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342755144078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.36260080644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128078642344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.68686445625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324263649807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71326753455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026403078307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71754979389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004282259331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71919612588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001646331992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71926822159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072095708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71927534704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007125454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71922337895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051968093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924071472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017335772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71923240783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008306891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924184133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009433504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924223881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924225636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924225667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924225673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.71924225691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</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">-1581.71924226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.574397178713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029209238663e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.838207865160e+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=      438886 IEndB=      438886 NGot=   939524096 MDV=   939240607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939240607 LenY=   939101782</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 939523180 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 7.45D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 2.11D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 6.28D-01 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 6.29D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 1.54D-07 3.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 1.86D-11 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 7.75D-15 5.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 808 with 165 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 315.76 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">398.687 1.685 326.369 -31.532 -0.807 222.212</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">679.452 7.827 580.487 -95.461 -4.606 469.726</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">PT13981.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T00:49:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-18.82351 -18.80390 -18.80362 -18.79950 -18.78969 -18.78594 -18.77475 -18.75010 -14.02795 -10.01789 -9.99243 -9.98375 -9.98331 -9.98310 -9.98283 -9.97866 -9.97407 -9.97202 -9.96698 -9.96048 -9.92943 -9.92682 -9.92601 -9.92566 -9.92537 -9.92283 -9.92188 -9.92029 -9.91964 -9.91894 -9.91865 -9.91318 -9.91084 -1.01040 -0.98654 -0.98258 -0.98212 -0.96729 -0.95259 -0.94430 -0.92306 -0.87035 -0.80089 -0.79845 -0.78995 -0.74670 -0.73213 -0.71181 -0.70455 -0.68911 -0.68121 -0.67946 -0.64736 -0.63510 -0.62916 -0.60133 -0.59218 -0.59097 -0.56744 -0.56179 -0.54829 -0.53747 -0.52809 -0.51642 -0.49741 -0.48976 -0.48303 -0.48007 -0.47837 -0.46687 -0.46247 -0.45143 -0.44762 -0.44396 -0.43148 -0.42655 -0.41958 -0.41328 -0.40545 -0.40455 -0.40273 -0.39949 -0.39806 -0.39033 -0.38909 -0.38003 -0.37658 -0.36993 -0.36540 -0.36335 -0.36074 -0.35460 -0.34978 -0.34633 -0.34317 -0.33851 -0.32747 -0.31757 -0.31621 -0.31417 -0.30961 -0.30740 -0.30550 -0.29744 -0.29067 -0.28208 -0.27961 -0.26750 -0.24976 -0.24709 -0.24475 -0.24194 -0.23696 -0.22307 -0.21458 -0.20652 -0.19987 -0.18825</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.08476 -0.06224 -0.05039 -0.04900 -0.03637 -0.03035 -0.00897 0.00615 0.01182 0.02292 0.02371 0.03757 0.04644 0.05280 0.06669 0.07434 0.08093 0.08650 0.09108 0.09430 0.09692 0.09879 0.10389 0.10813 0.11303 0.12026 0.12564 0.12674 0.12826 0.13495 0.13866 0.14194 0.14394 0.14568 0.14764 0.15431 0.15812 0.16263 0.16473 0.17103 0.17931 0.18055 0.18722 0.19001 0.19297 0.19621 0.19727 0.20886 0.21423 0.22034 0.23552 0.24014 0.24191 0.25123 0.25272 0.25604 0.25960 0.26672 0.26914 0.27619 0.27964 0.28656 0.28741 0.28917 0.29370 0.29688 0.30097 0.30317 0.30659 0.30885 0.31312 0.31662 0.32287 0.32485 0.32932 0.33805 0.34025 0.34358 0.34584 0.34945 0.35254 0.35733 0.36330 0.36449 0.37119 0.37372 0.37531 0.37602 0.38234 0.38408 0.38775 0.39246 0.40106 0.40305 0.40741 0.41166 0.41513 0.42217 0.42381 0.43164 0.43891 0.44340 0.44948 0.45770 0.46010 0.46652 0.47031 0.47640 0.48252 0.48417 0.49474 0.49852 0.50473 0.51243 0.51958 0.52919 0.53227 0.53576 0.55123 0.56061 0.57117 0.57305 0.58321 0.60332 0.60523 0.60952 0.61318 0.61625 0.62100 0.62374 0.62995 0.64937 0.66108 0.66539 0.66822 0.67326 0.68302 0.68789 0.68974 0.69811 0.70027 0.71218 0.72563 0.74262 0.74456 0.75051 0.77458 0.77735 0.78912 0.79399 0.80442 0.80604 0.81059 0.83054 0.83255 0.83549 0.84234 0.84704 0.85505 0.85912 0.87249 0.88215 0.88845 0.89843 0.90867 0.91606 0.91748 0.92753 0.93585 0.94190 0.94778 0.95251 0.96758 0.97434 0.98067 0.99019 0.99405 1.00084 1.00424 1.00957 1.01307 1.02297 1.03411 1.03817 1.06304 1.06851 1.06994 1.08101 1.08484 1.09004 1.10417 1.12540 1.13106 1.16511 1.17412 1.18745 1.20183 1.20794 1.21024 1.22464 1.22813 1.23988 1.25145 1.28678 1.31631 1.32581 1.35433 1.36939 1.41331 1.46542 1.47528 1.51775 1.55078 1.62267 1.63530 1.69790 1.70593 1.71857 1.72808 1.79767 1.81847 22.24233 22.37413 22.38520 22.44079 22.49328 22.51330 22.53255 22.55390 22.56474 22.56743 22.57288 22.58007 22.58487 22.62517 22.64244 22.67304 22.68915 22.69682 22.70505 22.72751 22.75899 22.77930 22.79528 22.80579 31.55157 41.45038 41.46665 41.48871 41.50190 41.51063 41.54171 41.55633 41.58669</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">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 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="54">-0.225071 -0.273741 -0.221300 -0.434296 -0.426273 -0.444772 -0.425861 -0.425825 -0.515409 -0.065764 0.289468 0.353457 0.349149 0.154379 0.306395 -0.451752 0.159496 0.159342 0.086187 0.462726 -0.654452 -0.379439 -0.331682 -0.324292 -0.433047 -0.362610 -0.465522 -0.548675 -0.513744 -0.395477 -0.432448 0.314464 0.323684 0.255963 0.267832 0.335698 0.275799 0.249075 0.248474 0.224448 0.248702 0.253828 0.164140 0.234892 0.238158 0.256878 0.284404 0.254913 0.224696 0.348379 0.357250 0.350501 0.359716 0.358962</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.225071 -0.273741 -0.221300 -0.085917 -0.069023 -0.094272 -0.066145 -0.066863 -0.179712 -0.065764 0.289468 0.353457 0.349149 0.154379 0.306395 -0.195789 0.159496 0.159342 0.086187 0.462726 -0.386620 -0.103641 -0.082607 -0.075818 0.040103 0.055357 0.007528 -0.291797 -0.229340 -0.140564 -0.207752 0.314464 0.323684</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">-1.84777026e+00 -3.93501788e-01 -1.39365775e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.98686548e+02 1.68492496e+00 3.26368689e+02 -3.15315771e+01 -8.06615951e-01 2.22212313e+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">-16.3490 -4.5991 -0.0005 0.0003 0.0005 4.1346 11.7203 19.0579 26.0652</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">-6.9807 18.8501 26.0511 42.8528 47.8905 58.2117 73.3402 93.0926 98.7903 102.7579 111.2819 137.5377 155.3661 161.8288 172.3978 185.5672 188.9026 199.8783 209.1785 242.4226 246.7250 251.1285 271.6480 283.3507 296.9414 301.6615 319.6805 332.2700 343.5433 345.9060 357.0140 360.9898 367.9541 377.3096 382.1433 412.7220 420.1343 445.4529 460.4307 463.4281 471.8705 486.2214 502.9745 522.8204 535.3565 565.0781 583.1725 589.2068 591.6336 600.3318 602.1485 610.9792 632.8145 655.9306 677.3089 696.2709 705.9283 715.7679 718.8286 735.7722 743.8916 751.9554 759.2586 768.7816 775.0279 805.0944 829.2099 838.9495 840.4831 857.5411 864.3046 877.3862 894.0492 906.9940 912.0705 927.7812 940.4697 941.7625 951.0486 962.6625 967.1364 975.4434 979.4009 983.9176 1003.2709 1030.0293 1065.0875 1082.5372 1095.6886 1100.9881 1106.7118 1127.3675 1132.2413 1145.9963 1162.7707 1169.6196 1176.2874 1181.3941 1191.1591 1216.7889 1217.5830 1244.8499 1255.3463 1261.2538 1273.7673 1277.2000 1288.5996 1309.1969 1312.2491 1321.3605 1325.5898 1334.0386 1354.1923 1366.2470 1374.4278 1378.6781 1396.5583 1407.9884 1430.6414 1444.8868 1451.3912 1454.7299 1465.6315 1466.3237 1487.4231 1494.9075 1499.9135 1508.6584 1583.0162 1590.9995 1603.0672 1628.7542 1633.4642 1646.4239 1678.4589 2919.6797 2994.2811 3003.0525 3076.5773 3079.8478 3109.9771 3126.2465 3135.8418 3140.2271 3146.4578 3148.3106 3154.1876 3172.9983 3181.5065 3189.1777 3444.7709 3530.9038 3573.0994 3582.3316 3584.0438 3585.2808</array>
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   </module>
</module>
