<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="P"
                        id="a1"
                        x3="0.53824"
                        y3="-0.16627"
                        z3="0.09402"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.75602"
                        y3="-0.60624"
                        z3="-2.02409"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5219"
                        y3="0.5032"
                        z3="-0.05647"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.17829"
                        y3="-0.79005"
                        z3="-0.47724"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.19343"
                        y3="-0.94228"
                        z3="1.73273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75836"
                        y3="1.62875"
                        z3="0.45788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.65386"
                        y3="-0.54637"
                        z3="-1.10605"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19243"
                        y3="-0.31328"
                        z3="-2.1174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00936"
                        y3="-1.52735"
                        z3="0.36486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.75316"
                        y3="-1.9630"
                        z3="1.79152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.03195"
                        y3="2.20172"
                        z3="0.45739"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54755"
                        y3="-0.50851"
                        z3="-1.79472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85224"
                        y3="-0.49309"
                        z3="2.87954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.37731"
                        y3="2.38748"
                        z3="0.73801"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.98305"
                        y3="-0.14893"
                        z3="-0.95883"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39169"
                        y3="1.1989"
                        z3="-2.19331"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.54637"
                        y3="-1.01044"
                        z3="-3.43613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.90984"
                        y3="-0.93977"
                        z3="-0.92344"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.24263"
                        y3="-1.98199"
                        z3="-0.11881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.03028"
                        y3="-2.56583"
                        z3="3.02716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.16884"
                        y3="3.56292"
                        z3="0.74656"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.78188"
                        y3="-0.96512"
                        z3="-2.27109"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.57185"
                        y3="-1.09919"
                        z3="4.10762"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.23181"
                        y3="3.75139"
                        z3="1.02683"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.62763"
                        y3="-1.69988"
                        z3="-1.43323"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.36801"
                        y3="-2.13596"
                        z3="4.17908"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.03627"
                        y3="4.33646"
                        z3="1.03118"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.37573"
                        y3="-1.11504"
                        z3="-1.98313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72529"
                        y3="-1.77034"
                        z3="1.39217"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.29542"
                        y3="-2.29758"
                        z3="0.8984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92892"
                        y3="1.62076"
                        z3="0.23273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89415"
                        y3="0.05532"
                        z3="-2.46923"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.57183"
                        y3="0.32796"
                        z3="2.84632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3926"
                        y3="1.9443"
                        z3="0.72984"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.77777"
                        y3="1.63972"
                        z3="-2.98513"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.43495"
                        y3="1.46297"
                        z3="-2.37682"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.08063"
                        y3="1.67135"
                        z3="-1.24697"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.30799"
                        y3="-2.07933"
                        z3="-3.38755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.96076"
                        y3="-0.5956"
                        z3="-4.2649"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.60726"
                        y3="-0.90145"
                        z3="-3.6719"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.57873"
                        y3="-0.45926"
                        z3="0.01265"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.99335"
                        y3="-0.82692"
                        z3="-0.99584"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.67738"
                        y3="-2.00515"
                        z3="-0.83506"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.89952"
                        y3="-2.56044"
                        z3="0.52897"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.7705"
                        y3="-3.3623"
                        z3="3.08614"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.15464"
                        y3="4.02295"
                        z3="0.74736"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.08049"
                        y3="-0.75242"
                        z3="-3.29678"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.07539"
                        y3="-0.75996"
                        z3="5.0107"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.11412"
                        y3="4.35211"
                        z3="1.24379"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.58731"
                        y3="-2.05672"
                        z3="-1.80749"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.58704"
                        y3="-2.60274"
                        z3="5.13927"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.14659"
                        y3="5.39724"
                        z3="1.25419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C24H25O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.22936099999976</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/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-18084.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=000256127.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000256127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 5 6 7 8 15 15 9 12 10 13 11 14 15 28 16 17 18 19 29 20 30 21 31 22 32 23 33 24 34 35 36 37 38 39 40 41 42 43 25 44 26 45 27 46 25 47 26 48 27 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8453 1.8457 1.8447 1.7337 1.4689 1.3933 1.2369 1.3941 1.3969 1.3933 1.3968 1.3966 1.3942 1.3951 1.0817 1.5271 1.5331 1.5273 1.4006 1.0932 1.4025 1.0971 1.3983 1.092 1.3996 1.0953 1.3979 1.0923 1.4017 1.1078 1.0946 1.0917 1.1025 1.0962 1.0963 1.0922 1.1031 1.0918 1.094 1.3984 1.0889 1.3965 1.0889 1.4007 1.0879 1.399 1.0893 1.4012 1.0882 1.3966 1.0892 1.0901 1.0899 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 4 5 5 6 8 1 1 9 1 1 10 1 1 11 1 1 15 2 2 2 16 16 17 4 4 19 5 5 20 6 6 21 4 4 22 5 5 23 6 6 24 2 2 3 8 8 8 35 35 36 8 8 8 38 38 39 8 8 8 41 41 42 9 9 25 10 10 26 11 11 27 12 12 25 13 13 26 14 14 27 19 19 22 20 20 23 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 6 7 6 7 7 15 9 12 12 10 13 13 11 14 14 15 28 28 16 17 18 17 18 18 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 3 7 7 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 25 47 47 26 48 48 27 49 49 22 50 50 23 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.384 106.4954 108.8272 104.8498 113.2004 115.5893 121.7072 121.4405 117.3081 121.2465 118.19 120.3746 121.4252 120.5292 118.1623 121.3077 121.3052 119.9826 118.7059 109.1613 100.9356 109.1382 112.1733 112.5652 112.1767 119.2105 122.0257 118.7619 119.0974 121.6582 119.2399 119.2484 122.0637 118.6872 119.233 121.7918 118.974 119.1603 121.8368 118.9982 119.1019 121.8248 119.071 119.2831 110.7541 129.9596 111.1948 111.8741 110.1725 108.4789 106.8637 108.0748 110.798 110.7855 111.38 106.6369 108.5465 108.5364 110.1038 111.834 111.2716 108.0079 106.9703 108.4745 120.1017 119.8814 120.0162 120.0462 119.7639 120.1869 120.0301 120.0348 119.9347 120.043 119.9043 120.0517 120.0103 120.0722 119.9146 120.1672 119.5774 120.2549 120.1623 119.9358 119.9014 120.2503 119.9705 119.7777 120.1446 119.8259 120.0294</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 15 15 15 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 1 1 28 28 2 2 2 17 17 17 18 18 18 2 2 2 16 16 16 18 18 18 2 2 2 16 16 16 17 17 17 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 9 9 44 44 10 10 45 45 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 15 15 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 28 15 28 15 28 16 17 18 3 7 19 29 19 29 22 32 22 32 20 30 20 30 23 33 23 33 21 31 21 31 24 34 24 34 2 3 2 3 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 25 44 25 44 26 45 26 45 27 46 27 46 25 47 25 47 26 48 26 48 27 49 27 49 22 50 22 50 23 51 23 51 24 52 24 52 19 50 19 50 20 51 20 51 21 52 21 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-9.4464 169.7519 102.4414 -78.3603 -132.3266 46.8716 -105.7342 75.4102 141.2604 -37.5952 14.4049 -164.4507 -8.8107 171.5172 104.8226 -74.8495 -129.807 50.5208 -177.6935 3.228 62.9938 -116.0846 -57.9647 122.9569 61.2014 179.5004 -62.2062 1.142 -179.4427 179.7734 0.2859 0.6066 -178.8809 -179.8553 -0.2564 -0.6554 178.9435 -179.9845 -0.7671 -1.1415 178.0759 -179.9904 0.8096 1.1916 -178.0084 -179.5274 0.7858 0.1343 -179.5525 179.54 -1.0143 -0.1294 179.3162 -178.0367 1.2979 1.0533 -179.6121 52.1139 173.5806 -66.1762 -58.8933 62.5734 -177.1834 173.4626 -65.0707 55.1725 58.6688 -59.4795 179.6054 174.7561 56.6079 -64.3072 -57.3932 -175.5414 63.5435 65.1208 -174.7933 -53.3059 -56.241 63.8449 -174.6677 176.1166 -63.7975 57.6899 -0.2078 -179.884 179.2965 -0.3797 0.4302 179.7967 -178.8063 0.5601 -0.0629 -179.8524 179.6346 -0.155 0.3047 179.9562 -179.3057 0.3458 -0.5284 -179.9064 178.6946 -0.6834 0.0535 179.8132 -179.4077 0.3521 -0.1315 -179.8829 179.5443 -0.2072 0.2084 179.7701 -179.1554 0.4064 -0.0106 -179.8834 179.7792 -0.0936 0.0822 179.8338 -179.5687 0.1828 -0.1583 -179.7209 179.2206 -0.3419 0.0154 179.8879 -179.7427 0.1298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">287</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 118011 LenC2= 20169 LenP2D= 60705.</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= 328 RedAO= T EigKep= 7.64D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 11 out of a maximum of 287</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00238 0.00334 0.00405 0.00433 0.00492 0.00563 0.01380 0.01461 0.01502 0.01526 0.01741 0.01935 0.02087 0.02090 0.02093 0.02094 0.02095 0.02098 0.02099 0.02100 0.02102 0.02105 0.02105 0.02107 0.02107 0.02112 0.02114 0.02117 0.02119 0.02123 0.02130 0.02131 0.02137 0.02162 0.02175 0.02210 0.02382 0.02968 0.04278 0.05434 0.05612 0.05625 0.05661 0.05670 0.05768 0.05816 0.06714 0.06985 0.07239 0.08176 0.08532 0.13235 0.14940 0.15749 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16023 0.16035 0.16068 0.16334 0.16434 0.16717 0.17528 0.19064 0.19665 0.21923 0.21999 0.22000 0.22002 0.22015 0.22062 0.22351 0.22675 0.22978 0.23505 0.23558 0.23707 0.24180 0.24644 0.24723 0.25830 0.28628 0.29258 0.29886 0.30166 0.32395 0.32843 0.33576 0.33732 0.34008 0.34106 0.34147 0.34206 0.34308 0.34405 0.34481 0.34562 0.34566 0.34623 0.34650 0.34795 0.34808 0.34834 0.34871 0.34901 0.34907 0.34938 0.34957 0.35028 0.35072 0.35788 0.39214 0.41559 0.41624 0.41726 0.41823 0.42045 0.42129 0.42752 0.45413 0.45558 0.45669 0.45739 0.45795 0.45904 0.46089 0.46159 0.46314 0.46315 0.46392 0.46931 0.49060 0.50931 0.85371</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.71663720D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081570 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000073 0.000008 0.003732 0.000816</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">-5.741562e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 5 6 7 8 15 15 9 12 10 13 11 14 15 28 16 17 18 19 29 20 30 21 31 22 32 23 33 24 34 35 36 37 38 39 40 41 42 43 25 44 26 45 27 46 25 47 26 48 27 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8661 1.8809 1.8847 1.7695 1.5124 1.4183 1.2866 1.4146 1.4181 1.4126 1.4144 1.4164 1.4192 1.4247 1.0894 1.544 1.5403 1.5439 1.4139 1.0951 1.4126 1.0967 1.4143 1.0956 1.4123 1.0956 1.4136 1.0961 1.4127 1.0966 1.1049 1.1063 1.101 1.104 1.104 1.1053 1.1012 1.1063 1.1052 1.4135 1.0954 1.4149 1.0954 1.4135 1.0957 1.4149 1.0953 1.4148 1.0956 1.4151 1.0956 1.0956 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 4 5 5 6 8 1 1 9 1 1 10 1 1 11 1 1 15 2 2 2 16 16 17 4 4 19 5 5 20 6 6 21 4 4 22 5 5 23 6 6 24 2 2 3 8 8 8 35 35 36 8 8 8 38 38 39 8 8 8 41 41 42 9 9 25 10 10 26 11 11 27 12 12 25 13 13 26 14 14 27 19 19 22 20 20 23 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 6 7 6 7 7 15 9 12 12 10 13 13 11 14 14 15 28 28 16 17 18 17 18 18 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 3 7 7 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 25 47 47 26 48 48 27 49 49 22 50 50 23 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.2557 106.4023 105.8545 104.3951 114.2091 118.0744 120.5875 121.3181 118.6036 120.0781 118.1249 121.2528 120.6212 120.6087 118.9473 120.4435 119.3046 117.6973 122.9543 110.0537 102.01 109.8065 111.0789 112.268 111.1529 119.8139 120.2327 119.9484 119.6151 119.1302 121.248 119.7369 120.6227 119.64 119.8509 119.9252 120.2237 119.5622 120.3354 120.0912 119.2724 119.2267 121.4936 122.9161 111.2959 125.785 110.1459 109.6989 110.5396 108.3288 108.8819 109.2033 110.3816 110.4233 110.171 108.2994 108.7529 108.7595 110.3867 109.799 110.1989 109.0965 109.0319 108.2862 120.2324 119.6012 120.1658 120.0995 119.798 120.0991 120.1339 119.6444 120.2216 120.1543 119.6413 120.2043 120.0626 119.7906 120.145 120.5714 119.3558 120.0727 119.8696 120.066 120.0643 120.0351 120.0039 119.9578 119.8414 120.0083 120.1503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 15 15 15 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 1 1 28 28 2 2 2 17 17 17 18 18 18 2 2 2 16 16 16 18 18 18 2 2 2 16 16 16 17 17 17 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 9 9 44 44 10 10 45 45 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 15 15 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 28 15 28 15 28 16 17 18 3 7 19 29 19 29 22 32 22 32 20 30 20 30 23 33 23 33 21 31 21 31 24 34 24 34 2 3 2 3 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 25 44 25 44 26 45 26 45 27 46 27 46 25 47 25 47 26 48 26 48 27 49 27 49 22 50 22 50 23 51 23 51 24 52 24 52 19 50 19 50 20 51 20 51 21 52 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-8.9788 170.8691 102.2935 -77.8586 -131.2949 48.5529 -97.298 82.3116 150.0584 -30.332 19.6584 -160.732 -6.5349 173.1974 106.7184 -73.5493 -125.205 54.5273 179.2115 1.5455 61.4501 -116.2159 -61.8304 120.5036 61.295 179.2703 -62.7766 0.4107 179.8107 179.5938 0.4081 -0.2519 -179.4376 -179.511 0.3604 0.3389 -179.7898 178.9522 -1.9788 -0.66 178.4091 -178.846 2.3677 0.7539 -178.0324 179.7209 -0.0581 -0.0074 -179.7863 -179.5723 -0.5437 0.1605 179.189 -177.5739 1.8052 -0.0367 179.3424 53.3858 172.538 -66.9827 -58.8301 60.3221 -179.1986 176.0188 -64.829 55.6503 58.9147 -60.8053 179.0372 176.1544 56.4344 -63.723 -58.0712 -177.7912 62.0514 64.5165 -175.1695 -55.9749 -58.2561 62.0579 -178.7475 176.6334 -63.0526 56.142 0.0916 -179.6205 179.2796 -0.4325 0.116 179.4431 -178.9327 0.3943 -0.0666 179.9423 179.7145 -0.2765 -0.2654 179.7984 179.8637 -0.0725 -0.3041 -179.8165 178.4852 -1.0272 -0.2418 179.6944 -179.2476 0.6886 -0.0182 -179.8874 179.6923 -0.1769 0.3277 179.6695 -178.9974 0.3445 -0.0136 -179.9346 179.9774 0.0564 0.1056 179.9747 -179.9586 -0.0895 -0.2326 -179.5748 179.278 -0.0642 0.1697 -179.9094 -179.766</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="0.538237"
                                 y3="-0.166273"
                                 z3="0.094018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.75602"
                                 y3="-0.606242"
                                 z3="-2.024093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.521899"
                                 y3="0.503195"
                                 z3="-0.056471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.178289"
                                 y3="-0.79005"
                                 z3="-0.477242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.19343"
                                 y3="-0.942279"
                                 z3="1.732728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.758356"
                                 y3="1.628747"
                                 z3="0.457882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.653855"
                                 y3="-0.546372"
                                 z3="-1.106052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.192429"
                                 y3="-0.313281"
                                 z3="-2.117403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.009358"
                                 y3="-1.527345"
                                 z3="0.364859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.753161"
                                 y3="-1.962995"
                                 z3="1.79152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.031955"
                                 y3="2.201723"
                                 z3="0.457386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.547549"
                                 y3="-0.508506"
                                 z3="-1.794721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.852243"
                                 y3="-0.493086"
                                 z3="2.879543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.377307"
                                 y3="2.387476"
                                 z3="0.738009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.983048"
                                 y3="-0.148925"
                                 z3="-0.958828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.39169"
                                 y3="1.198901"
                                 z3="-2.193306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.546373"
                                 y3="-1.010437"
                                 z3="-3.43613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.909836"
                                 y3="-0.939768"
                                 z3="-0.923435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.24263"
                                 y3="-1.981991"
                                 z3="-0.118805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.030278"
                                 y3="-2.565832"
                                 z3="3.027155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.168838"
                                 y3="3.562916"
                                 z3="0.74656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.78188"
                                 y3="-0.965116"
                                 z3="-2.271085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.571852"
                                 y3="-1.099185"
                                 z3="4.107622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.231814"
                                 y3="3.751386"
                                 z3="1.026829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.627627"
                                 y3="-1.699882"
                                 z3="-1.433234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.368009"
                                 y3="-2.135956"
                                 z3="4.179083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.03627"
                                 y3="4.336456"
                                 z3="1.031177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.375729"
                                 y3="-1.115043"
                                 z3="-1.983127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.725292"
                                 y3="-1.770337"
                                 z3="1.392168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.29542"
                                 y3="-2.297578"
                                 z3="0.898399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.928919"
                                 y3="1.62076"
                                 z3="0.232731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.894148"
                                 y3="0.055316"
                                 z3="-2.469227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.571828"
                                 y3="0.327959"
                                 z3="2.846318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.392595"
                                 y3="1.944299"
                                 z3="0.729841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.777765"
                                 y3="1.63972"
                                 z3="-2.985128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.434947"
                                 y3="1.462973"
                                 z3="-2.376823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.080628"
                                 y3="1.671346"
                                 z3="-1.246973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.307994"
                                 y3="-2.079333"
                                 z3="-3.387545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.960761"
                                 y3="-0.595603"
                                 z3="-4.264896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.60726"
                                 y3="-0.901454"
                                 z3="-3.671897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.578727"
                                 y3="-0.459261"
                                 z3="0.012654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.993346"
                                 y3="-0.826919"
                                 z3="-0.995838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.67738"
                                 y3="-2.005155"
                                 z3="-0.835064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.899517"
                                 y3="-2.560439"
                                 z3="0.528966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.770502"
                                 y3="-3.362301"
                                 z3="3.086142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.154638"
                                 y3="4.022953"
                                 z3="0.74736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.080491"
                                 y3="-0.752421"
                                 z3="-3.296784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.075392"
                                 y3="-0.75996"
                                 z3="5.010705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.114123"
                                 y3="4.352109"
                                 z3="1.243786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.587309"
                                 y3="-2.056717"
                                 z3="-1.807492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.587042"
                                 y3="-2.602739"
                                 z3="5.13927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.146592"
                                 y3="5.397243"
                                 z3="1.254189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H25O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.22936099999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2048328 0.1268886 0.1248973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-9.93656 -9.92678 -9.92583 -9.92427 -9.92357 -9.92302 -9.92177 -9.91865 -9.91809 -9.91502 -9.91459 -9.91346 -9.91294 -9.91227 -9.90885 -9.90804 -9.90368 -9.89772 -9.85816 -9.85367 -9.85168 -9.85149 -6.39346 -4.60967 -4.60849 -4.60806 -0.96425 -0.88366 -0.81095 -0.79750 -0.78929 -0.73724 -0.70926 -0.70145 -0.69609 -0.69094 -0.68610 -0.68240 -0.65732 -0.60345 -0.60165 -0.59916 -0.57101 -0.56158 -0.56014 -0.55015 -0.54778 -0.53389 -0.50622 -0.48808 -0.47842 -0.46089 -0.43663 -0.42774 -0.42316 -0.41868 -0.41577 -0.41104 -0.40912 -0.40120 -0.39639 -0.38821 -0.38459 -0.38308 -0.38265 -0.37867 -0.37468 -0.36650 -0.34942 -0.34788 -0.34621 -0.34125 -0.33477 -0.32876 -0.32601 -0.32357 -0.31571 -0.31167 -0.30885 -0.30467 -0.30103 -0.29941 -0.29067 -0.27828 -0.27252 -0.25341 -0.25071 -0.24777 -0.24553 -0.23902 -0.23526 -0.23024 -0.20350 -0.17529 -0.15189</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.06694 -0.06036 -0.05675 -0.04913 -0.04413 -0.03735 0.02156 0.03640 0.05224 0.07057 0.08134 0.08948 0.09614 0.09720 0.10756 0.11267 0.11648 0.12103 0.12340 0.12534 0.12885 0.13122 0.13279 0.13551 0.13800 0.13936 0.14185 0.14665 0.14948 0.15006 0.15158 0.15530 0.16793 0.17717 0.18145 0.18869 0.19071 0.19981 0.20444 0.20783 0.20953 0.21307 0.21833 0.22410 0.22913 0.23450 0.23634 0.23783 0.24628 0.25093 0.25370 0.25494 0.25735 0.25899 0.26275 0.26690 0.26950 0.28283 0.28500 0.28888 0.29376 0.29501 0.30057 0.30583 0.30761 0.31108 0.31231 0.31589 0.32651 0.33085 0.33914 0.34189 0.34583 0.35094 0.35376 0.35536 0.35859 0.36479 0.36724 0.37196 0.37352 0.37842 0.38012 0.38803 0.39272 0.39784 0.39897 0.40653 0.40677 0.41154 0.41448 0.41604 0.41909 0.42314 0.42645 0.43102 0.43749 0.43818 0.44633 0.44931 0.45251 0.46175 0.46459 0.46992 0.47861 0.48189 0.49313 0.50863 0.51062 0.51969 0.52541 0.53041 0.53610 0.54659 0.55709 0.57133 0.58581 0.58651 0.59061 0.60466 0.60607 0.61483 0.61883 0.62323 0.63084 0.63709 0.63950 0.65155 0.65991 0.66122 0.68756 0.69188 0.69984 0.71877 0.72368 0.73135 0.74927 0.76649 0.79287 0.80285 0.82466 0.84042 0.85760 0.87185 0.87728 0.88628 0.90082 0.90135 0.91318 0.91640 0.92952 0.93308 0.94341 0.95175 0.96550 0.97396 0.98001 0.98625 0.98940 1.00423 1.01768 1.02747 1.03060 1.04378 1.05162 1.05724 1.06902 1.08917 1.10159 1.11351 1.12842 1.13350 1.14039 1.14712 1.16000 1.16592 1.17963 1.19233 1.20853 1.21174 1.22034 1.23954 1.27461 1.28230 1.29151 1.30809 1.32307 1.33130 1.35462 1.39309 1.40625 1.46702 1.49965 1.52522 1.54473 1.83690 1.89550 4.87538 4.91937 4.97169 6.61830 22.31034 22.31664 22.33018 22.43343 22.52074 22.53638 22.54536 22.55213 22.55585 22.56192 22.57848 22.64508 22.65118 22.65830 22.66200 22.66878 22.67394 22.67937 22.68425 22.69509 22.74801 22.78234 22.79278 22.80536 41.61994 41.66959 167.06358</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="3.636476"
                                 z3="0.741486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.84262"
                                 y3="-0.99656"
                                 z3="-2.279706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.447637"
                                 y3="-1.026541"
                                 z3="4.180482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.113999"
                                 y3="3.882121"
                                 z3="1.096359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.662389"
                                 y3="-1.774693"
                                 z3="-1.428583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.388883"
                                 y3="-2.167035"
                                 z3="4.214514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.183268"
                                 y3="4.446521"
                                 z3="1.065847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.253318"
                                 y3="-1.092319"
                                 z3="-2.039946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.677493"
                                 y3="-1.788096"
                                 z3="1.383913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.109232"
                                 y3="-2.40206"
                                 z3="0.847014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.980197"
                                 y3="1.645627"
                                 z3="0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.972244"
                                 y3="0.107165"
                                 z3="-2.469851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.355994"
                                 y3="0.507583"
                                 z3="2.925581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.308632"
                                 y3="2.062434"
                                 z3="0.815933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.957314"
                                 y3="1.63645"
                                 z3="-2.998813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.601228"
                                 y3="1.35592"
                                 z3="-2.341302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.217533"
                                 y3="1.625403"
                                 z3="-1.223246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.41313"
                                 y3="-2.083015"
                                 z3="-3.481877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.137479"
                                 y3="-0.52975"
                                 z3="-4.326941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.756975"
                                 y3="-0.903143"
                                 z3="-3.646373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.608735"
                                 y3="-0.613006"
                                 z3="-0.008037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.050085"
                                 y3="-0.925974"
                                 z3="-1.036713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.725669"
                                 y3="-2.131261"
                                 z3="-0.961437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.869929"
                                 y3="-2.660382"
                                 z3="0.552863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.610904"
                                 y3="-3.542902"
                                 z3="3.044018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.302516"
                                 y3="4.067122"
                                 z3="0.715664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.163107"
                                 y3="-0.777161"
                                 z3="-3.303797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.873461"
                                 y3="-0.62868"
                                 z3="5.108193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.979081"
                                 y3="4.507371"
                                 z3="1.343558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.6206"
                                 y3="-2.161571"
                                 z3="-1.792731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.610858"
                                 y3="-2.65455"
                                 z3="5.170545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.326635"
                                 y3="5.509341"
                                 z3="1.291704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H25O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.22936099999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1969068 0.1227880 0.1212584</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= 309 309 310 311 311 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 23436 NPrTT= 118011 LenC2= 20019 LenP2D= 60018.</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= 328 RedAO= T EigKep= 8.39D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 309 310 310 310 310 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.04528437564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.18833139571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143047020062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.08262336981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105708025894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.94865842556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133964944253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.94872820333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069777771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.24685367975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298125476425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.43816102220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191307342445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.64211452727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203953505073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.65729765827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015183130997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66103438069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003736722416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66334781980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002313439117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66350118990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153370102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66351842201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017232105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352052792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002105912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352064599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352067947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352068204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352068240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.66352068235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1419.66352068</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">1.414475407968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.514036807466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.083270708198e+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=      345342 IEndB=      345342 NGot=   402653184 MDV=   402432395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432395 LenY=   402324370</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.06070471e+00 -2.30958175e-01 7.79775436e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003480752 -0.000750597 0.001442707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012426137 -0.015297826 -0.020662479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018019307 0.034512091 0.055047453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017726860 0.003731110 0.002982715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705643 0.006085784 -0.009021929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001961978 -0.012412759 -0.001685815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012114937 -0.008471645 -0.012366989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004383647 -0.001545288 -0.004121516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004564802 -0.005644883 0.012021761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010317137 -0.010954502 -0.003084594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013061519 0.000064096 -0.001069596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383135 0.005276271 -0.014347657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007527955 0.005431283 0.006458836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024411124 0.006104425 0.005023537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609825 -0.018423428 -0.030354426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353554 0.009483231 0.007196293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368813 -0.000446601 -0.001715576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505902 0.002327962 0.012082477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342436 -0.004700034 0.005459862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006269967 -0.006116043 -0.002780032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006621103 0.005717208 0.000126504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594021 0.001971871 -0.009232801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561766 0.002115439 0.008301995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007138458 0.002185070 0.000645187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010681570 -0.003827433 -0.003655975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000695632 -0.004181537 0.011222618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969719 0.011746357 0.002265377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234416 -0.003326142 -0.002739419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818009 0.001011796 0.000196695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089280 0.003138900 -0.001950056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469573 -0.003151577 -0.000714029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945231 0.000612374 0.002583228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791537 0.002544476 -0.002430491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008884556 -0.001345663 -0.000698414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089307 0.000542862 -0.006966413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009171212 0.000166406 -0.002702524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265635 -0.001144625 0.000081206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550475 -0.005193873 0.002540817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002685916 0.004109777 -0.002989884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008609519 0.001356142 -0.001079990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000634616 0.000792337 -0.001423558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009061667 0.000807645 -0.003031432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143970 -0.007702339 -0.002474185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002360306 -0.002329859 0.002742545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003058321 -0.003092560 0.000334385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988927 0.001947272 0.000024792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898133 0.000960425 -0.003825660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496703 0.001668926 0.004012328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003450968 0.002194429 0.000892988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003406059 -0.001267821 -0.001284390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932301 -0.001702517 0.003708618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734319 0.004423587 0.001014900</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055047453</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008527164</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">-1419.68085921499</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087851941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019304429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087838648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087859105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087860964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087861414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087861410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087861416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68087861413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1419.68087861</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">1.412979255878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.432211746032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.043284691501e+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=      345342 IEndB=      345342 NGot=   402653184 MDV=   402432395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432395 LenY=   402324370</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="328">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-76.420099 -18.749288 -18.699305 -9.978851 -9.943156 -9.940770 -9.928376 -9.927909 -9.927262 -9.927025 -9.926229 -9.926038 -9.925860 -9.920532 -9.918641 -9.918032 -9.917741 -9.916247 -9.915893 -9.914448 -9.914041 -9.910153 -9.905075 -9.865807 -9.864828 -9.859612 -9.859097 -6.396629 -4.613054 -4.611939 -4.611365 -0.940569 -0.867675 -0.800545 -0.788370 -0.781754 -0.728853 -0.707347 -0.695440 -0.690198 -0.685958 -0.681558 -0.679550 -0.652506 -0.601065 -0.598688 -0.596959 -0.566537 -0.557831 -0.556782 -0.548331 -0.544984 -0.529587 -0.500884 -0.482690 -0.473523 -0.458431 -0.436264 -0.424811 -0.421537 -0.414351 -0.412245 -0.410073 -0.405911 -0.400521 -0.393135 -0.384674 -0.382206 -0.380298 -0.378938 -0.376674 -0.374690 -0.364438 -0.348691 -0.343387 -0.341865 -0.336311 -0.331382 -0.329388 -0.324461 -0.321590 -0.314288 -0.311043 -0.308196 -0.306245 -0.301470 -0.300730 -0.296322 -0.277789 -0.276031 -0.251608 -0.248015 -0.246632 -0.242433 -0.236482 -0.234594 -0.230055 -0.204402 -0.177916 -0.152929 -0.068574 -0.061631 -0.059476 -0.054145 -0.046778 -0.041036 0.010328 0.027589 0.040080 0.061472 0.072355 0.083912 0.089836 0.092316 0.101500 0.104458 0.108971 0.114519 0.118462 0.121504 0.125323 0.128144 0.131077 0.132108 0.133984 0.135677 0.139010 0.142399 0.143841 0.144049 0.147635 0.151698 0.161156 0.168099 0.176542 0.184403 0.186163 0.193063 0.196745 0.199220 0.202011 0.208662 0.212454 0.218578 0.223483 0.225959 0.227263 0.231176 0.231489 0.245093 0.248431 0.251160 0.251699 0.255820 0.259000 0.264712 0.269613 0.277630 0.279958 0.288076 0.289016 0.292458 0.296623 0.299093 0.303068 0.306136 0.309282 0.310616 0.317383 0.321757 0.335334 0.335729 0.342002 0.348544 0.351180 0.352550 0.353244 0.357942 0.360074 0.364735 0.369955 0.374542 0.375290 0.384296 0.388687 0.392119 0.393051 0.398191 0.399174 0.403173 0.405502 0.408940 0.411830 0.414449 0.418283 0.423077 0.429228 0.430704 0.435510 0.439097 0.444103 0.450633 0.453896 0.461070 0.472061 0.474825 0.483255 0.492887 0.500894 0.504205 0.512383 0.518058 0.523342 0.538325 0.544374 0.558765 0.565643 0.575252 0.577284 0.588019 0.594164 0.597483 0.605592 0.614726 0.615449 0.621909 0.632082 0.641428 0.650662 0.658954 0.665793 0.682921 0.685471 0.702762 0.714756 0.721102 0.736188 0.758240 0.782926 0.788767 0.803555 0.830849 0.845970 0.861076 0.867032 0.872023 0.897832 0.900305 0.905174 0.908607 0.918574 0.927557 0.941502 0.946377 0.950693 0.966199 0.972976 0.978059 0.980709 0.994515 1.007171 1.018656 1.021960 1.036182 1.043749 1.050102 1.060021 1.071823 1.090808 1.100469 1.122048 1.127640 1.132008 1.142551 1.154120 1.158276 1.170055 1.183525 1.200199 1.204481 1.215236 1.232309 1.259653 1.273184 1.277008 1.291943 1.314396 1.317900 1.343400 1.374734 1.396646 1.447969 1.492764 1.509916 1.531402 1.811745 1.855029 4.860755 4.913089 4.947271 6.600999 22.307091 22.313703 22.324740 22.415591 22.513491 22.532432 22.540152 22.545420 22.550737 22.552952 22.572647 22.633005 22.638665 22.644730 22.651345 22.656546 22.661960 22.666772 22.672090 22.680568 22.721946 22.761667 22.771969 22.778944 41.600386 41.647574 167.037417</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">106.131349 29.115907 29.117393 15.958679 15.962907 15.954344 15.954676 15.954755 15.954024 15.955911 15.954513 15.955771 15.955829 15.954678 15.956039 15.955906 15.954924 15.955383 15.955012 15.955752 15.956196 15.955692 15.954152 15.955710 15.954288 15.955859 15.955877 15.599268 14.663877 14.666604 14.664071 2.440445 2.732075 1.491972 1.496134 1.494474 1.623748 1.532934 1.607798 1.641523 1.610292 1.642240 1.622967 1.718277 1.379183 1.343419 1.688655 1.461467 1.489006 1.479192 1.490830 1.526144 1.603666 1.505059 1.010527 0.995413 1.272856 1.487863 1.401622 1.391050 1.387989 1.305289 1.367971 1.380663 1.292073 1.185975 1.222231 1.335929 1.290227 1.200349 1.292769 1.282205 1.336774 1.403782 1.063506 1.142119 1.017689 1.052040 1.488291 1.318810 1.313657 1.389913 1.426311 1.371890 1.433535 1.411445 1.491605 1.153091 1.297218 1.409259 1.773295 1.360099 1.304114 1.157677 1.156386 1.178593 1.176669 2.322089 2.388200 1.531727 1.414368 1.384480 1.386948 1.436083 1.416987 1.416342 2.001570 1.877813 2.388853 1.870640 1.783649 1.547739 1.620366 1.503291 1.618294 1.287776 1.480997 1.399315 1.350903 1.350084 1.233854 1.189013 1.293655 1.212854 1.159926 1.251736 1.246272 1.272751 1.194761 1.222356 1.274610 1.321230 1.584468 1.499472 1.276676 1.021165 1.023684 0.966028 1.133889 1.085430 1.153990 1.020640 1.089157 1.081592 1.721506 1.191969 1.288863 1.201907 1.355358 1.272661 1.298625 1.258862 1.305485 1.292764 1.440275 1.465562 1.361713 1.645917 1.432201 1.402644 1.413325 1.436914 1.325869 1.204969 1.485149 1.498780 1.481233 1.348613 1.597176 1.573372 1.592183 1.503658 1.499367 1.445402 1.707524 1.574282 1.650538 1.727026 1.798646 1.702586 1.632270 1.550466 1.659184 1.836331 1.027742 1.564207 1.841256 1.881812 2.246824 1.850375 2.125327 2.268850 2.174065 2.352150 1.965445 2.086749 2.135878 2.037534 1.860990 2.092618 1.888590 2.197410 2.087513 2.150785 1.932825 2.083066 2.018838 2.126075 2.283513 1.953580 1.982051 2.026591 1.946137 1.894775 1.927003 2.163295 2.210616 2.115988 2.186680 2.304302 2.178144 2.814956 2.634046 2.870138 2.555696 2.015566 1.922448 2.500629 1.988619 1.938213 2.071380 2.336364 2.100536 2.353141 2.536259 2.692084 2.702400 2.385384 2.540425 2.723781 2.522450 2.648533 2.731635 2.831175 2.646706 2.759750 2.936509 2.915666 2.869298 2.934096 2.852881 2.928696 2.924763 2.912577 2.869224 2.970565 3.102504 2.976962 3.026315 2.969508 2.974904 2.952036 2.983204 2.887125 2.982393 3.044792 2.989768 2.897704 2.652846 2.806693 2.618815 2.768470 2.679251 2.747258 2.630173 2.607608 2.702936 2.680825 2.653115 2.704490 2.750212 2.774236 2.897759 2.739524 2.578075 2.725940 2.732567 2.897416 2.820991 2.862172 2.892233 2.901166 2.933978 2.942562 3.005540 5.269298 5.401629 11.493686 11.503701 11.519548 25.696358 57.407878 57.405315 57.405656 57.400601 57.417359 57.406657 57.406621 57.406247 57.406382 57.407081 57.406334 57.393834 57.393850 57.395087 57.398419 57.369853 57.396240 57.396995 57.396508 57.396702 57.393289 57.382371 57.382615 57.382153 105.845016 105.839028 431.833706</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.412979255878D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10645.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-25T00:59:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">P O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.797081 -0.324396 -0.386932 -0.114012 -0.018471 -0.060684 -0.782693 0.350303 -0.273205 -0.286965 -0.303051 -0.255700 -0.294947 -0.276263 0.399839 -0.719613 -0.710164 -0.722592 -0.231803 -0.224517 -0.236463 -0.239793 -0.234104 -0.238025 -0.222990 -0.225134 -0.224815 0.278785 0.264664 0.275116 0.257612 0.276526 0.262608 0.331891 0.216355 0.198370 0.268335 0.224304 0.224691 0.195215 0.273367 0.198982 0.211154 0.235538 0.233829 0.230853 0.237303 0.233209 0.234419 0.234937 0.231771 0.230275</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.89837791e+00 -2.04092479e-01 7.30255830e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8252 -0.5188 1.8561</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1958</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2586 -2.3623 -2.9783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9248 -0.9767 -1.9481 0.2586 -2.3623 -2.9783</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.7438 61.0379 -3.0431 16.6877 -21.2834 -53.7583 31.8757 -18.2096 24.0963 14.5442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6971.0259 -3392.6843 -3716.3379 -199.3801 -642.5919 58.9809 80.9387 -711.5007 -124.7481 -1746.7191 -1847.7416 -1270.0838 33.6772 -242.5239 -12.6313</array>
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               <formula convention="iupac:inchi"
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H25O2P)]</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="P"
                        id="a1"
                        x3="0.54034"
                        y3="-0.11685"
                        z3="0.08803"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.77449"
                        y3="-0.62528"
                        z3="-2.10936"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.48197"
                        y3="0.48625"
                        z3="-0.02866"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.18562"
                        y3="-0.78233"
                        z3="-0.4887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17272"
                        y3="-0.90603"
                        z3="1.75527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81219"
                        y3="1.70599"
                        z3="0.48223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62032"
                        y3="-0.53008"
                        z3="-1.18207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.26214"
                        y3="-0.35582"
                        z3="-2.15155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0045"
                        y3="-1.55879"
                        z3="0.36425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67074"
                        y3="-2.03878"
                        z3="1.7843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11316"
                        y3="2.26497"
                        z3="0.44823"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.60691"
                        y3="-0.49738"
                        z3="-1.81247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.72818"
                        y3="-0.39059"
                        z3="2.94958"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.30879"
                        y3="2.51278"
                        z3="0.80859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.98816"
                        y3="-0.16485"
                        z3="-1.02245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.52415"
                        y3="1.16559"
                        z3="-2.17549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.66846"
                        y3="-1.0090"
                        z3="-3.48605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.95357"
                        y3="-1.04986"
                        z3="-0.95824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.24146"
                        y3="-2.05427"
                        z3="-0.10854"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.9499"
                        y3="-2.6698"
                        z3="3.01686"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.29528"
                        y3="3.63648"
                        z3="0.74149"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.84262"
                        y3="-0.99656"
                        z3="-2.27971"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.44764"
                        y3="-1.02654"
                        z3="4.18048"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.1140"
                        y3="3.88212"
                        z3="1.09636"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.66239"
                        y3="-1.77469"
                        z3="-1.42858"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.38888"
                        y3="-2.16704"
                        z3="4.21451"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.18327"
                        y3="4.44652"
                        z3="1.06585"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.25332"
                        y3="-1.09232"
                        z3="-2.03995"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.67749"
                        y3="-1.7881"
                        z3="1.38391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.10923"
                        y3="-2.40206"
                        z3="0.84701"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9802"
                        y3="1.64563"
                        z3="0.19324"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.97224"
                        y3="0.10717"
                        z3="-2.46985"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.35599"
                        y3="0.50758"
                        z3="2.92558"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.30863"
                        y3="2.06243"
                        z3="0.81593"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.95731"
                        y3="1.63645"
                        z3="-2.99881"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.60123"
                        y3="1.35592"
                        z3="-2.3413"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.21753"
                        y3="1.6254"
                        z3="-1.22325"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.41313"
                        y3="-2.08302"
                        z3="-3.48188"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.13748"
                        y3="-0.52975"
                        z3="-4.32694"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.75698"
                        y3="-0.90314"
                        z3="-3.64637"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.60874"
                        y3="-0.61301"
                        z3="-0.00804"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.05009"
                        y3="-0.92597"
                        z3="-1.03671"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.72567"
                        y3="-2.13126"
                        z3="-0.96144"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.86993"
                        y3="-2.66038"
                        z3="0.55286"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.6109"
                        y3="-3.5429"
                        z3="3.04402"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.30252"
                        y3="4.06712"
                        z3="0.71566"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.16311"
                        y3="-0.77716"
                        z3="-3.3038"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.87346"
                        y3="-0.62868"
                        z3="5.10819"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.97908"
                        y3="4.50737"
                        z3="1.34356"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.6206"
                        y3="-2.16157"
                        z3="-1.79273"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.61086"
                        y3="-2.65455"
                        z3="5.17054"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.32664"
                        y3="5.50934"
                        z3="1.2917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C24H25O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.22936099999976</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/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-18929.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=000256127-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=3GB</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">000256127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000286 0.000072 0.061616 0.023986</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.958375e-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">2556.2668996732</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25O2P</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="P"
                                 id="a1"
                                 x3="0.637042"
                                 y3="-0.014855"
                                 z3="0.21074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.213234"
                                 y3="-0.136207"
                                 z3="1.32235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.254713"
                                 y3="-0.150001"
                                 z3="-0.852826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.00167"
                                 y3="0.045567"
                                 z3="1.482184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.808836"
                                 y3="1.518144"
                                 z3="-0.865389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.048512"
                                 y3="-1.446411"
                                 z3="-0.943972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.874562"
                                 y3="-0.092312"
                                 z3="1.1273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.632182"
                                 y3="-0.171715"
                                 z3="0.800021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.037964"
                                 y3="1.005189"
                                 z3="1.40351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.001478"
                                 y3="2.637332"
                                 z3="-0.563772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.278983"
                                 y3="-2.137808"
                                 z3="-0.825433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.98263"
                                 y3="-0.894513"
                                 z3="2.543763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.724369"
                                 y3="1.559615"
                                 z3="-1.942739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.102928"
                                 y3="-1.825567"
                                 z3="-1.931965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.114082"
                                 y3="-0.13213"
                                 z3="0.425958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.864699"
                                 y3="-1.463198"
                                 z3="-0.013558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.453269"
                                 y3="-0.182546"
                                 z3="2.10322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.917052"
                                 y3="1.100268"
                                 z3="-0.027415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.051482"
                                 y3="1.027718"
                                 z3="2.389087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.120744"
                                 y3="3.812971"
                                 z3="-1.337698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.566261"
                                 y3="-3.213223"
                                 z3="-1.697877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.996685"
                                 y3="-0.865943"
                                 z3="3.526287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.841731"
                                 y3="2.738945"
                                 z3="-2.71324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.400427"
                                 y3="-2.903583"
                                 z3="-2.795235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.03321"
                                 y3="0.094135"
                                 z3="3.45019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.042418"
                                 y3="3.866209"
                                 z3="-2.409881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.628584"
                                 y3="-3.597472"
                                 z3="-2.683307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.809334"
                                 y3="-0.068027"
                                 z3="2.214453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.05011"
                                 y3="1.738176"
                                 z3="0.589986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.718831"
                                 y3="2.569422"
                                 z3="0.260426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.009612"
                                 y3="-1.849819"
                                 z3="-0.061498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.180685"
                                 y3="-1.638891"
                                 z3="2.600348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.325403"
                                 y3="0.677742"
                                 z3="-2.192732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.849048"
                                 y3="-1.285185"
                                 z3="-1.997334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.583201"
                                 y3="-2.347043"
                                 z3="0.586815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.935289"
                                 y3="-1.549295"
                                 z3="-0.27859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.263092"
                                 y3="-1.45248"
                                 z3="-0.935604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.226516"
                                 y3="0.712764"
                                 z3="2.707961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.211227"
                                 y3="-1.076788"
                                 z3="2.703615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.534244"
                                 y3="-0.191146"
                                 z3="1.872576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.280237"
                                 y3="1.124311"
                                 z3="-0.925486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.979199"
                                 y3="1.116263"
                                 z3="-0.336353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.718754"
                                 y3="2.002495"
                                 z3="0.579253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.84882"
                                 y3="1.776286"
                                 z3="2.328231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.510338"
                                 y3="4.679492"
                                 z3="-1.11222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.51904"
                                 y3="-3.746433"
                                 z3="-1.605452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.976795"
                                 y3="-1.591498"
                                 z3="4.346521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.547507"
                                 y3="2.774174"
                                 z3="-3.550441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.330746"
                                 y3="-3.200694"
                                 z3="-3.555184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.818956"
                                 y3="0.115234"
                                 z3="4.213475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.129802"
                                 y3="4.777214"
                                 z3="-3.012685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.852878"
                                 y3="-4.431835"
                                 z3="-3.357608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H25O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.22936099999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1969068 0.1227880 0.1212584</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= 23436 NPrTT= 118011 LenC2= 20019 LenP2D= 60018.</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= 328 RedAO= T EigKep= 8.39D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.08583402094</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.21182007444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125986053507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.08753431838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124285756058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.00797852373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079555794658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.00798025897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001735242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.92230173379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085678525177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.43338156633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511079832535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.50071854523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067336978902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.65472028620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154001740967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.67653948231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021819196109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68031698596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003777503652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68071895833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401972368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68074922053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030262200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075294687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003726342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075319459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075324735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075325191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075325247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075325255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.68075325254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1419.68075325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.412979757725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.432212293610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.043284882959e+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=      345886 IEndB=      345886 NGot=   402653184 MDV=   402431851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431851 LenY=   402323826</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652332 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= 740000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 6.13D+02 8.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.50D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.02D-01 4.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.40D-04 8.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 3.48D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 4.20D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.76D-15 3.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 748 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 294.90 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">331.631 -8.359 278.414 8.328 -3.083 274.662</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">577.547 -21.795 488.933 13.655 -12.096 517.274</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">PT13565.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-25T01:55:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-76.42010 -18.74930 -18.69931 -9.97884 -9.94316 -9.94076 -9.92837 -9.92790 -9.92726 -9.92701 -9.92622 -9.92603 -9.92585 -9.92053 -9.91864 -9.91804 -9.91773 -9.91625 -9.91590 -9.91444 -9.91403 -9.91014 -9.90507 -9.86580 -9.86483 -9.85961 -9.85909 -6.39663 -4.61306 -4.61194 -4.61137 -0.94057 -0.86768 -0.80053 -0.78837 -0.78174 -0.72885 -0.70734 -0.69544 -0.69020 -0.68596 -0.68156 -0.67955 -0.65250 -0.60107 -0.59869 -0.59696 -0.56654 -0.55783 -0.55678 -0.54833 -0.54498 -0.52958 -0.50088 -0.48267 -0.47352 -0.45842 -0.43626 -0.42481 -0.42153 -0.41435 -0.41225 -0.41007 -0.40591 -0.40052 -0.39314 -0.38467 -0.38221 -0.38030 -0.37894 -0.37667 -0.37469 -0.36444 -0.34869 -0.34338 -0.34186 -0.33631 -0.33138 -0.32939 -0.32446 -0.32159 -0.31429 -0.31104 -0.30819 -0.30624 -0.30147 -0.30073 -0.29632 -0.27779 -0.27603 -0.25161 -0.24801 -0.24663 -0.24243 -0.23649 -0.23459 -0.23005 -0.20441 -0.17792 -0.15294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.06857 -0.06162 -0.05947 -0.05414 -0.04678 -0.04103 0.01033 0.02761 0.04008 0.06148 0.07236 0.08392 0.08984 0.09233 0.10151 0.10446 0.10897 0.11452 0.11846 0.12151 0.12533 0.12815 0.13108 0.13211 0.13398 0.13568 0.13901 0.14241 0.14384 0.14405 0.14764 0.15170 0.16116 0.16811 0.17654 0.18441 0.18617 0.19307 0.19675 0.19922 0.20201 0.20864 0.21246 0.21859 0.22349 0.22596 0.22726 0.23118 0.23148 0.24509 0.24844 0.25117 0.25171 0.25582 0.25901 0.26471 0.26964 0.27764 0.27997 0.28808 0.28903 0.29247 0.29664 0.29909 0.30309 0.30614 0.30929 0.31067 0.31741 0.32177 0.33532 0.33573 0.34200 0.34854 0.35117 0.35256 0.35326 0.35793 0.36007 0.36474 0.36996 0.37457 0.37533 0.38428 0.38869 0.39215 0.39305 0.39817 0.39918 0.40319 0.40551 0.40894 0.41185 0.41445 0.41828 0.42308 0.42923 0.43069 0.43550 0.43910 0.44411 0.45064 0.45390 0.46105 0.47207 0.47483 0.48325 0.49293 0.50090 0.50422 0.51240 0.51806 0.52335 0.53833 0.54435 0.55877 0.56565 0.57536 0.57727 0.58801 0.59416 0.59749 0.60562 0.61476 0.61545 0.62190 0.63205 0.64143 0.65068 0.65895 0.66578 0.68294 0.68548 0.70277 0.71474 0.72112 0.73620 0.75826 0.78293 0.78875 0.80357 0.83086 0.84596 0.86109 0.86706 0.87205 0.89784 0.90031 0.90519 0.90861 0.91857 0.92756 0.94149 0.94638 0.95070 0.96622 0.97299 0.97806 0.98072 0.99451 1.00718 1.01863 1.02197 1.03619 1.04376 1.05011 1.06003 1.07184 1.09081 1.10047 1.12205 1.12766 1.13201 1.14254 1.15411 1.15827 1.17005 1.18351 1.20020 1.20448 1.21524 1.23232 1.25964 1.27317 1.27701 1.29195 1.31440 1.31790 1.34340 1.37475 1.39664 1.44797 1.49276 1.50993 1.53140 1.81176 1.85506 4.86074 4.91308 4.94726 6.60099 22.30710 22.31371 22.32475 22.41560 22.51349 22.53244 22.54016 22.54542 22.55074 22.55296 22.57265 22.63302 22.63867 22.64474 22.65134 22.65655 22.66197 22.66677 22.67209 22.68058 22.72194 22.76168 22.77197 22.77895 41.60037 41.64757 167.03741</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">P O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.797357 -0.324348 -0.387017 -0.113888 -0.018594 -0.060740 -0.782868 0.350216 -0.273362 -0.287004 -0.303029 -0.255572 -0.294852 -0.276262 0.400047 -0.719613 -0.710068 -0.722626 -0.231710 -0.224515 -0.236489 -0.239747 -0.234123 -0.237984 -0.223048 -0.225137 -0.224843 0.278771 0.264668 0.275076 0.257553 0.276502 0.262596 0.331872 0.216364 0.198377 0.268344 0.224264 0.224665 0.195168 0.273386 0.198989 0.211160 0.235484 0.233822 0.230860 0.237278 0.233216 0.234400 0.234953 0.231771 0.230277</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">P O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.797357 -0.324348 -0.387017 -0.113888 -0.018594 -0.060740 -0.504097 0.350216 -0.008694 -0.011929 -0.045476 0.020931 -0.032256 0.055610 0.400047 -0.036527 -0.065972 -0.039090 0.003774 0.009307 -0.005629 -0.002469 -0.000907 -0.003584 0.011905 0.006635 0.005434</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.02856880e+00 2.47046094e-01 4.27374882e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31631022e+02 -8.35851321e+00 2.78414186e+02 8.32783469e+00 -3.08344824e+00 2.74662114e+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">-11.0409 -7.8581 -0.0018 -0.0016 -0.0016 4.3550 19.4624 24.8788 30.8996</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">19.0210 24.7623 30.7484 35.8022 39.4310 43.9484 50.5572 58.5525 62.5291 85.1724 117.1980 131.9612 169.2220 179.0186 184.6225 193.0931 211.3287 229.2072 233.2866 240.6273 243.8940 246.8676 260.3440 271.8075 310.1204 335.8678 378.0138 395.5841 398.5249 400.0659 410.0906 430.1686 435.5782 443.0495 460.2140 505.5967 511.3616 516.1790 579.2948 611.1310 611.9644 612.2272 663.1634 680.9138 685.0471 696.7221 700.2114 701.3335 701.6070 706.7231 719.1734 757.4729 757.9089 761.0465 820.7520 850.5217 860.3091 862.9874 869.4903 911.8673 916.2960 935.0241 938.9450 943.3182 952.8226 982.5515 985.2586 986.7859 987.0687 987.4506 992.4080 995.1269 1002.8205 1004.1225 1016.6367 1018.0559 1019.2421 1021.1726 1030.4684 1031.3681 1073.3967 1078.8327 1081.3375 1081.6662 1082.4967 1094.8766 1101.1117 1173.4356 1174.4415 1176.1676 1185.2674 1187.2578 1195.6508 1199.8999 1250.5328 1261.9335 1308.3984 1314.9003 1319.6530 1337.2026 1369.2810 1372.9804 1373.9030 1375.8346 1379.8316 1395.3372 1424.3152 1425.8567 1427.7972 1442.5978 1462.1680 1463.6596 1464.7717 1467.1194 1467.8508 1469.4411 1479.8305 1502.7532 1542.1487 1581.0257 1585.3400 1588.3197 1592.9644 1594.4993 1597.2282 2981.6658 2984.0465 2989.9496 3072.0149 3076.0411 3090.1255 3095.2057 3113.6805 3118.0236 3118.3222 3124.4865 3125.9582 3128.1299 3129.9107 3136.5886 3137.2558 3137.9008 3146.3901 3148.6248 3150.4697 3156.3593 3163.0126 3165.2056 3168.8126 3206.0988</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">3.9059 3.8264 3.6145 3.9299 3.8412 4.5422 4.8685 5.0031 4.8314 4.8671 4.7856 3.2021 1.7119 2.4458 4.0579 4.3849 4.4323 1.5480 2.4053 3.6896 3.9696 1.1565 4.8063 5.5144 3.5704 2.6066 3.7107 2.8478 2.8169 2.8413 2.8925 5.5032 2.9388 4.6126 3.2553 4.3682 5.2318 4.3393 1.1244 6.4427 6.4342 6.4105 6.3696 6.9828 6.8086 3.2539 3.5511 2.6257 2.5440 4.1499 5.3431 1.5286 1.5528 1.5560 3.2397 6.1585 1.2444 1.2471 1.2509 1.6067 1.6264 1.3615 1.3526 1.3637 1.2010 4.9348 1.4357 5.2892 5.7067 1.4421 1.7271 2.9117 1.3302 1.3206 1.4202 2.8199 3.4550 3.0367 1.4207 1.4188 1.9560 1.9908 1.8586 1.8563 1.9299 2.6202 1.8105 1.0566 1.0557 1.0551 1.4331 1.3831 1.1307 1.1503 2.9758 3.0491 1.3298 1.3560 1.4336 2.7962 1.2351 5.5185 1.4377 4.6451 9.0531 1.2307 2.1374 2.1163 2.1197 1.0474 1.3139 1.9320 1.0559 1.6159 1.0674 1.9854 1.0530 1.0620 6.2226 5.7812 5.9220 6.1675 5.5734 5.8816 5.8149 1.0366 1.0361 1.0362 1.0992 1.0988 1.0991 1.1002 1.0990 1.0984 1.0919 1.0858 1.0865 1.0879 1.0852 1.0906 1.0889 1.0912 1.0925 1.0954 1.0960 1.0966 1.1013 1.1014 1.1017 1.0903</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0008 0.0014 0.0020 0.0030 0.0035 0.0052 0.0073 0.0101 0.0111 0.0208 0.0387 0.0329 0.0289 0.0462 0.0815 0.0963 0.1166 0.0479 0.0771 0.1259 0.1391 0.0415 0.1919 0.2400 0.2023 0.1732 0.3124 0.2626 0.2636 0.2679 0.2866 0.6000 0.3285 0.5335 0.4062 0.6579 0.8060 0.6812 0.2223 1.4177 1.4197 1.4157 1.6505 1.9075 1.8826 0.9306 1.0258 0.7609 0.7378 1.2212 1.6282 0.5167 0.5255 0.5310 1.2858 2.6248 0.5426 0.5472 0.5572 0.7871 0.8045 0.7013 0.7026 0.7150 0.6424 2.8069 0.8211 3.0345 3.2759 0.8285 1.0022 1.6988 0.7882 0.7845 0.8648 1.7220 2.1147 1.8657 0.8888 0.8892 1.3278 1.3652 1.2804 1.2797 1.3324 1.8506 1.2934 0.8572 0.8579 0.8600 1.1862 1.1487 0.9524 0.9758 2.7419 2.8608 1.3413 1.3814 1.4709 2.9459 1.3644 6.1291 1.5990 5.1806 10.1555 1.4117 2.5547 2.5350 2.5459 1.2842 1.6550 2.4386 1.3347 2.0492 1.3550 2.5258 1.3586 1.4131 8.7191 8.5143 8.7693 9.1672 8.3326 8.8104 8.7403 5.4298 5.4356 5.4580 6.1119 6.1257 6.1834 6.2100 6.2778 6.2915 6.2558 6.2452 6.2550 6.2721 6.2637 6.3214 6.3143 6.3307 6.3726 6.3984 6.4092 6.4368 6.4916 6.5015 6.5179 6.6034</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0298 0.2963 0.0502 0.2175 0.1676 0.4162 0.9068 0.2007 0.9514 3.8395 3.3554 1.8622 0.3653 0.6237 1.3921 5.8886 2.4766 2.9819 1.1199 4.2614 2.8768 0.6699 15.4793 2.8754 18.1838 2.0148 11.3660 0.0606 0.0056 0.0661 1.6249 8.9510 1.9930 13.2377 2.2625 55.5766 55.0574 71.6383 21.6228 0.5544 1.0607 0.4154 0.3892 7.7383 10.0025 14.6904 6.5149 40.0763 27.1281 70.7237 54.2199 31.6776 52.2401 33.8345 27.7453 103.5340 0.2196 0.1131 4.6743 0.4894 0.7626 0.3287 0.1761 0.9438 0.3546 15.7890 0.6168 2.8847 2.3327 3.1590 36.7330 97.2728 0.0311 0.9078 2.2843 4.2977 5.8476 6.2152 10.6300 3.2169 32.8667 2.7828 20.9403 14.6934 8.6967 44.7798 450.8771 0.3089 0.3301 0.7001 100.3292 80.5929 5.9007 8.5950 25.7326 52.1351 1.2813 1.7572 28.6714 331.3194 40.9527 2.0814 47.5875 9.2953 0.4860 84.0902 27.2708 18.6805 22.6561 0.8275 91.7058 18.8858 1.4191 12.0221 3.0985 18.8619 2.8501 44.9037 272.2386 5.0503 2.1303 1.8664 2.9462 1.8157 1.7796 30.4623 15.3867 67.1497 12.9071 29.2920 76.0709 33.6611 4.6044 15.7042 32.8762 0.3473 5.5231 1.1218 0.0649 0.4449 1.0605 4.2772 10.4279 18.1351 23.9910 16.6636 48.8779 38.3411 28.1486 0.3735</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.22936099999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,25,26,27,19,22,20,23,21,24,9,12,10,13,11,14,7,4,5,6,15,8,3,2,1/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,27.4/rA:52P4OO1C3C3C3C3CC3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s4;s5;s6;s4;s5;s6;s2s3s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s19s22;s20s23;s21s24;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
