<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272333</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-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="4.10114"
                        y3="-1.60216"
                        z3="0.74497"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-4.40381"
                        y3="-1.40996"
                        z3="-0.7893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.71582"
                        y3="-0.27718"
                        z3="1.52472"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.31584"
                        y3="-1.28079"
                        z3="-0.86281"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.5515"
                        y3="0.03767"
                        z3="-1.58048"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.71525"
                        y3="-1.05332"
                        z3="0.79505"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.76216"
                        y3="1.82329"
                        z3="0.17492"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.11619"
                        y3="2.59336"
                        z3="-0.37966"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.7172"
                        y3="-2.86519"
                        z3="1.16612"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.27692"
                        y3="-2.46168"
                        z3="-1.3221"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.60044"
                        y3="0.90078"
                        z3="-1.88313"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-6.43498"
                        y3="1.65476"
                        z3="1.65256"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.36937"
                        y3="-1.40442"
                        z3="0.97846"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-2.66709"
                        y3="-1.67735"
                        z3="-0.82213"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.57416"
                        y3="1.17378"
                        z3="-0.50758"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.26828"
                        y3="1.38179"
                        z3="0.51122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33025"
                        y3="1.00826"
                        z3="1.01035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91352"
                        y3="0.02518"
                        z3="-1.30841"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.90541"
                        y3="1.17057"
                        z3="-0.97704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.03209"
                        y3="0.09088"
                        z3="1.3329"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.97555"
                        y3="2.51055"
                        z3="-0.96468"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.39261"
                        y3="2.50501"
                        z3="1.08209"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.07925"
                        y3="-2.17426"
                        z3="0.44824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.76702"
                        y3="-3.21016"
                        z3="-0.2996"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.5799"
                        y3="-2.4747"
                        z3="0.29345"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.27494"
                        y3="-2.95245"
                        z3="-0.14469"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.06871"
                        y3="1.2295"
                        z3="-0.85223"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.72361"
                        y3="1.83289"
                        z3="0.69561"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.20612"
                        y3="1.91507"
                        z3="0.01895"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.49285"
                        y3="3.06512"
                        z3="-0.37625"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.27143"
                        y3="1.20274"
                        z3="1.27054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.98861"
                        y3="1.68932"
                        z3="1.59788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.27087"
                        y3="0.01828"
                        z3="-2.36442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.80856"
                        y3="0.10028"
                        z3="-1.28881"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.81007"
                        y3="1.08082"
                        z3="-1.11392"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.29113"
                        y3="2.0068"
                        z3="-1.60512"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.49568"
                        y3="0.1708"
                        z3="2.34362"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.95213"
                        y3="-0.13363"
                        z3="1.4345"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.89464"
                        y3="2.55741"
                        z3="-0.78578"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.43392"
                        y3="3.35826"
                        z3="-0.43518"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.13584"
                        y3="2.68067"
                        z3="-2.0392"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.32507"
                        y3="2.26075"
                        z3="1.02449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.54478"
                        y3="3.44888"
                        z3="0.53916"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62495"
                        y3="2.70301"
                        z3="2.13858"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.2014"
                        y3="-2.15889"
                        z3="1.51893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.1459"
                        y3="-1.15677"
                        z3="0.06863"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.49128"
                        y3="-3.22506"
                        z3="-1.37277"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.54127"
                        y3="-4.22905"
                        z3="0.07749"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.84784"
                        y3="-2.48381"
                        z3="-0.79062"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.79766"
                        y3="-3.49633"
                        z3="0.68763"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.5314"
                        y3="-2.86828"
                        z3="0.93918"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.82697"
                        y3="-3.84168"
                        z3="-0.53772"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.06149"
                        y3="-1.29609"
                        z3="1.96366"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.21818"
                        y3="-1.60383"
                        z3="-1.75479"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.63495"
                        y3="0.92075"
                        z3="0.18402"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.45979"
                        y3="2.28909"
                        z3="-0.97838"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.48795"
                        y3="2.61728"
                        z3="0.80997"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.14748"
                        y3="2.22104"
                        z3="-0.61881"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.74888"
                        y3="3.48988"
                        z3="0.59992"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.48918"
                        y3="3.81944"
                        z3="-1.16947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <formula concise="C16H30N2O10P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1261219999998</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/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/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-14738.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=000272333.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272333</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">31 31 16 16 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 0 0 0 0 0 0 0 0 0 0 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 2 2 3 4 5 6 7 7 8 8 11 12 13 13 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 25 26 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 9 13 5 6 10 14 17 18 19 20 27 29 28 30 27 28 25 53 26 54 17 18 21 27 19 20 22 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 24 25 45 46 26 47 48 49 50 51 52 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.6557 1.6536 1.467 1.7586 1.6563 1.6536 1.4671 1.7575 1.4372 1.4374 1.437 1.4371 1.3742 1.4553 1.3743 1.4553 1.2056 1.2056 1.496 1.0378 1.4962 1.0377 1.5463 1.5482 1.5343 1.5348 1.5464 1.5483 1.5344 1.5348 1.1075 1.1147 1.1149 1.1077 1.1075 1.1147 1.1148 1.1077 1.0966 1.0996 1.0996 1.0966 1.0995 1.0997 1.5325 1.5382 1.107 1.1091 1.5376 1.1081 1.1096 1.1167 1.1165 1.117 1.118 1.0954 1.0949 1.0946 1.0954 1.0949 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 3 4 4 9 5 5 5 6 6 10 1 1 2 2 27 28 1 1 25 2 2 26 17 17 17 18 18 21 19 19 19 20 20 22 3 3 3 15 15 31 4 4 4 15 15 33 5 5 5 16 16 35 6 6 6 16 16 37 15 15 15 39 39 40 16 16 16 42 42 43 24 24 24 25 25 45 23 23 23 26 26 47 13 13 13 23 23 49 14 14 14 24 24 51 7 7 11 8 8 12 7 7 7 55 55 56 8 8 8 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 9 13 9 13 13 6 10 14 10 14 14 17 18 19 20 29 30 25 53 53 26 54 54 18 21 27 21 27 27 20 22 28 22 28 28 15 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 23 49 50 49 50 50 24 51 52 51 52 52 11 15 15 12 16 16 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">104.7246 113.4453 102.3025 113.0745 103.5976 118.1786 104.6181 113.5787 102.2492 112.9849 103.6998 118.1806 116.5893 116.2105 116.6377 116.1538 116.6046 116.6024 112.2364 115.4615 110.6584 112.3461 115.6907 110.7287 111.1643 108.9152 112.2055 109.0122 109.0444 106.3429 111.1653 108.914 112.228 109.0159 109.0228 106.3381 113.8754 109.2353 101.5009 111.2615 111.0298 109.4841 113.2201 101.4379 109.5928 110.9631 111.4818 109.6901 113.9747 109.2011 101.4918 111.2297 111.015 109.4743 113.1219 101.4613 109.6596 110.9723 111.4919 109.6817 111.9122 111.4426 111.6553 107.4201 107.2462 106.8886 111.8983 111.4523 111.6332 107.4582 107.2311 106.894 110.9528 109.9604 109.9379 110.3274 110.0465 105.4769 112.278 110.1369 110.0291 110.1119 108.6138 105.4345 109.2089 108.8887 112.9583 109.4723 109.4789 106.7667 110.7482 108.3586 112.9081 109.6063 108.3911 106.7201 122.3015 109.8295 127.7046 122.2925 109.848 127.6939 108.3641 110.4292 102.6195 110.8944 111.8775 112.2979 108.3622 110.4289 102.6225 110.8919 111.8738 112.3035</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">4 9 13 3 9 13 3 3 4 4 9 9 6 10 14 5 10 14 5 5 6 6 10 10 1 1 1 1 1 1 2 2 2 2 2 2 29 29 27 27 27 30 30 28 28 28 1 1 1 53 53 53 2 2 2 54 54 54 18 18 18 21 21 21 27 27 27 17 17 17 21 21 21 27 27 27 17 17 17 18 18 18 27 27 27 17 17 18 18 21 21 20 20 20 22 22 22 28 28 28 19 19 19 22 22 22 28 28 28 19 19 19 20 20 20 28 28 28 19 19 20 20 22 22 25 25 25 45 45 45 46 46 46 24 24 24 45 45 45 46 46 46 23 23 23 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">3 3 3 4 4 4 13 13 13 13 13 13 5 5 5 6 6 6 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 27 27 29 29 29 28 28 30 30 30 25 25 25 25 25 25 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">17 17 17 18 18 18 25 53 25 53 25 53 19 19 19 20 20 20 26 54 26 54 26 54 15 31 32 15 33 34 16 35 36 16 37 38 11 15 55 56 57 12 16 58 59 60 23 49 50 23 49 50 24 51 52 24 51 52 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 4 33 34 39 40 41 39 40 41 39 40 41 7 11 7 11 7 11 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 42 43 44 42 43 44 42 43 44 8 12 8 12 8 12 26 47 48 26 47 48 26 47 48 13 49 50 13 49 50 13 49 50 14 51 52 14 51 52 14 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">46.005 169.7622 -61.82 -47.2107 -171.2053 59.661 177.3996 -54.517 68.7125 -163.2041 -57.2337 70.8497 45.9981 169.65 -61.8855 -47.5747 -171.6077 59.239 179.7123 -51.7953 71.1254 -160.3821 -54.7888 73.7037 -52.3712 72.69 -171.7471 54.6123 173.5586 -70.535 -52.1101 72.9554 -171.5106 55.042 173.9672 -70.0978 -6.1689 178.1595 -74.7552 46.8897 166.7774 -6.2365 178.1081 -74.7297 46.9107 166.8066 -175.5825 -56.0902 62.3386 53.8378 173.33 -68.2412 175.1273 -64.622 53.3677 44.0773 164.328 -77.6823 53.2629 -70.7114 167.0772 173.3915 49.4171 -72.7942 -69.1468 166.8788 44.6675 -54.3259 -167.6197 69.7968 -174.3969 72.3092 -50.2742 69.8943 -43.3995 -165.9829 -60.5114 59.7978 179.254 60.9381 -178.7526 -59.2965 178.3702 -61.3205 58.1357 -32.3102 152.3147 -155.9146 28.7103 86.6747 -88.7005 53.0197 -70.9599 166.874 173.1526 49.1731 -72.9931 -69.379 166.6414 44.4753 -54.4044 -167.674 69.7397 -174.477 72.2535 -50.3328 69.8299 -43.4396 -166.0259 -60.644 59.7111 179.1659 60.8083 -178.8366 -59.3819 178.2143 -61.4305 58.0242 -31.9434 152.6986 -155.549 29.093 87.0496 -88.3084 179.0084 -57.8981 57.9115 56.6763 179.7697 -64.4206 -59.0295 64.064 179.8736 177.1793 58.0486 -58.6703 -60.7022 -179.8329 63.4483 55.2806 -63.8501 179.431 66.5264 -52.9771 -169.0985 -56.5811 -176.0847 67.794 -171.5669 68.9295 -47.1919</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 30876 NPrTT= 153346 LenC2= 21905 LenP2D= 63205.</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= 376 RedAO= T EigKep= 2.60D-03 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 23 out of a maximum of 336</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="174">0.00077 0.00205 0.00275 0.00305 0.00309 0.00314 0.00351 0.00428 0.00483 0.00574 0.00601 0.00666 0.00912 0.00967 0.01124 0.01265 0.01350 0.01532 0.01694 0.02035 0.02075 0.02438 0.02784 0.03502 0.03737 0.03862 0.03954 0.03964 0.04058 0.04429 0.04504 0.04636 0.04718 0.04790 0.04971 0.04990 0.05036 0.05402 0.05453 0.05538 0.05552 0.05570 0.05604 0.05689 0.05796 0.05839 0.06039 0.06086 0.06291 0.06882 0.07028 0.08251 0.08508 0.08818 0.08897 0.09093 0.09120 0.09391 0.09558 0.10055 0.10189 0.10200 0.10364 0.10605 0.10666 0.11723 0.11830 0.11874 0.11934 0.12329 0.12423 0.12662 0.12974 0.13190 0.13463 0.13630 0.13827 0.13967 0.14071 0.15165 0.15237 0.15586 0.15905 0.15942 0.15978 0.15995 0.16001 0.16004 0.16008 0.16016 0.16038 0.16047 0.16068 0.16173 0.16366 0.16441 0.16797 0.19639 0.19805 0.20501 0.20697 0.21048 0.21781 0.22539 0.22653 0.23547 0.24459 0.24987 0.25030 0.25278 0.25756 0.26202 0.26578 0.27145 0.27717 0.27859 0.28522 0.28657 0.28797 0.29044 0.29105 0.29247 0.29413 0.29814 0.30447 0.31804 0.31902 0.31925 0.32031 0.32099 0.32105 0.32140 0.32181 0.32584 0.32680 0.32760 0.32781 0.32854 0.32870 0.32879 0.32998 0.33027 0.33405 0.33712 0.33721 0.33750 0.33785 0.33962 0.34078 0.34200 0.34209 0.34249 0.34266 0.34283 0.34329 0.34450 0.37579 0.37988 0.38170 0.38221 0.39869 0.39912 0.41012 0.41256 0.41298 0.41767 0.41834 0.47175 0.50141 0.51723 0.70866 0.88764 1.01774 1.03511</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24642510D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00120827 0.00000149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="326">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="326">3.28891 3.29461 2.98342 3.29120 3.29258 3.29024 2.98323 3.29655 2.81044 2.80303 2.80857 2.80479 2.62257 2.80779 2.62388 2.80742 2.36289 2.36258 2.80678 1.93866 2.80931 1.94071 2.92832 2.93197 2.94539 2.91522 2.92963 2.93210 2.94588 2.91514 2.09692 2.07826 2.08039 2.09675 2.09657 2.07811 2.08075 2.09328 2.09015 2.08647 2.08577 2.09136 2.08653 2.08640 2.91743 2.91160 2.09848 2.09010 2.91677 2.09795 2.09481 2.09086 2.09800 2.09065 2.09631 2.08261 2.08408 2.07556 2.08259 2.08420 2.07564 1.81541 1.99742 1.76147 1.94487 1.80514 2.10657 1.81307 1.98812 1.75881 1.95275 1.80202 2.11448 2.05775 2.03420 2.03586 2.04525 2.02017 2.02014 2.10513 2.00422 2.01569 2.11189 1.99303 2.00491 1.93417 1.88588 1.98399 1.89164 1.90037 1.86449 1.93989 1.88407 1.97785 1.88374 1.90691 1.86757 1.99656 1.90223 1.80802 1.89442 1.93906 1.92195 1.96807 1.81263 1.91059 1.93171 1.90571 1.93395 1.98774 1.90428 1.81080 1.89544 1.93822 1.92617 1.98029 1.80878 1.90957 1.92854 1.90331 1.93208 1.92939 1.93337 1.92840 1.88773 1.89333 1.89035 1.92232 1.93454 1.93013 1.89204 1.89228 1.89142 1.96140 1.90400 1.91370 1.91164 1.90259 1.86818 1.98265 1.91604 1.91859 1.90618 1.88177 1.85394 1.93400 1.87901 1.94284 1.91542 1.92512 1.86552 1.93592 1.87788 1.94268 1.92037 1.91459 1.87096 2.15582 1.95524 2.16994 2.15466 1.95111 2.17501 1.91430 1.92300 1.82749 1.91047 1.94128 1.94593 1.91509 1.92298 1.82781 1.91004 1.94131 1.94530 0.64844 2.77449 -1.21860 -0.70845 -2.86901 1.12580 3.09111 -0.65133 1.21597 -2.52646 -0.97188 1.56887 0.70383 2.83270 -1.15839 -0.70753 -2.85972 1.12213 2.99536 -0.77641 1.12439 -2.64738 -1.07714 1.43426 -0.84961 1.27430 -2.96295 0.96769 3.05969 -1.15745 -0.91794 1.20278 -3.02725 0.91645 3.00863 -1.21320 -0.05995 -3.13312 -1.03968 1.06450 -3.12423 -0.05989 -3.13004 -1.03400 1.07014 -3.11915 -2.63230 -0.53757 1.50163 1.11385 -3.07461 -1.03542 -2.73951 -0.63830 1.40670 1.03624 3.13745 -1.10074 1.00558 -1.12261 3.04491 3.07568 0.94749 -1.16818 -1.14134 3.01366 0.89799 -1.06649 -3.08839 1.06141 -3.13309 1.12818 -1.00520 1.12806 -0.89384 -3.02722 -1.04806 1.04421 3.13910 1.04895 3.14121 -1.04709 3.09414 -1.09678 0.99810 -0.43068 2.77998 -2.59602 0.61465 1.64774 -1.42478 1.02672 -1.09891 3.06322 3.08940 0.96378 -1.15729 -1.12870 3.02887 0.90780 -1.02123 -3.04385 1.11191 -3.08410 1.17646 -0.95097 1.17421 -0.84841 -2.97584 -1.05504 1.03875 3.13688 1.04330 3.13709 -1.04797 3.09373 -1.09566 1.00247 -0.50149 2.71253 -2.67489 0.53913 1.57313 -1.49604 -3.10713 -0.96733 1.06596 1.05247 -3.09092 -1.05763 -0.98824 1.15155 -3.09834 -3.10915 1.10119 -0.94968 -0.98992 -3.06276 1.16955 1.04882 -1.02403 -3.07491 1.12077 -0.95502 -3.00921 -1.02445 -3.10024 1.12876 -3.03177 1.17563 -0.87856</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="326">3.28885 3.29464 2.98348 3.29121 3.29244 3.29015 2.98330 3.29659 2.81039 2.80298 2.80846 2.80469 2.62240 2.80781 2.62387 2.80743 2.36298 2.36261 2.80674 1.93865 2.80930 1.94073 2.92833 2.93204 2.94535 2.91519 2.92965 2.93213 2.94588 2.91507 2.09693 2.07828 2.08039 2.09675 2.09658 2.07812 2.08075 2.09329 2.09014 2.08648 2.08575 2.09136 2.08653 2.08640 2.91744 2.91162 2.09848 2.09010 2.91680 2.09794 2.09481 2.09086 2.09801 2.09065 2.09631 2.08261 2.08407 2.07556 2.08259 2.08419 2.07564 1.81543 1.99739 1.76146 1.94491 1.80515 2.10656 1.81317 1.98794 1.75883 1.95287 1.80186 2.11457 2.05797 2.03404 2.03590 2.04542 2.02021 2.02013 2.10518 2.00418 2.01575 2.11195 1.99298 2.00484 1.93412 1.88594 1.98413 1.89157 1.90025 1.86451 1.93987 1.88408 1.97780 1.88372 1.90699 1.86758 1.99669 1.90215 1.80801 1.89442 1.93908 1.92187 1.96796 1.81272 1.91063 1.93169 1.90567 1.93399 1.98766 1.90433 1.81086 1.89543 1.93823 1.92615 1.98042 1.80879 1.90957 1.92850 1.90324 1.93204 1.92939 1.93343 1.92834 1.88769 1.89340 1.89033 1.92231 1.93454 1.93015 1.89204 1.89228 1.89141 1.96140 1.90396 1.91369 1.91163 1.90265 1.86818 1.98259 1.91606 1.91854 1.90623 1.88179 1.85396 1.93404 1.87900 1.94284 1.91543 1.92511 1.86549 1.93590 1.87788 1.94267 1.92034 1.91461 1.87098 2.15584 1.95545 2.16972 2.15467 1.95107 2.17504 1.91427 1.92299 1.82746 1.91049 1.94130 1.94597 1.91500 1.92303 1.82780 1.91003 1.94127 1.94539 0.64798 2.77407 -1.21907 -0.70860 -2.86915 1.12564 3.09109 -0.65118 1.21593 -2.52633 -0.97197 1.56895 0.70361 2.83260 -1.15848 -0.70690 -2.85902 1.12276 2.99482 -0.77709 1.12378 -2.64813 -1.07784 1.43343 -0.84888 1.27506 -2.96232 0.96827 3.06024 -1.15678 -0.91809 1.20261 -3.02739 0.91581 3.00802 -1.21384 -0.06000 -3.13326 -1.03973 1.06444 -3.12427 -0.05973 -3.12985 -1.03710 1.06701 -3.12216 -2.63165 -0.53690 1.50226 1.11435 -3.07408 -1.03492 -2.73932 -0.63815 1.40687 1.03656 3.13772 -1.10044 1.00522 -1.12296 3.04463 3.07524 0.94706 -1.16853 -1.14163 3.01338 0.89779 -1.06685 -3.08878 1.06100 -3.13345 1.12780 -1.00560 1.12777 -0.89416 -3.02756 -1.04830 1.04395 3.13881 1.04864 3.14089 -1.04743 3.09368 -1.09726 0.99761 -0.42886 2.78172 -2.59415 0.61643 1.64974 -1.42287 1.02688 -1.09875 3.06340 3.08953 0.96390 -1.15713 -1.12858 3.02897 0.90794 -1.02101 -3.04371 1.11216 -3.08387 1.17661 -0.95070 1.17440 -0.84830 -2.97562 -1.05479 1.03899 3.13713 1.04352 3.13730 -1.04775 3.09404 -1.09536 1.00277 -0.50198 2.71209 -2.67537 0.53870 1.57263 -1.49649 -3.10761 -0.96777 1.06553 1.05202 -3.09132 -1.05803 -0.98867 1.15118 -3.09871 -3.10907 1.10125 -0.94959 -0.98990 -3.06276 1.16958 1.04887 -1.02399 -3.07484 1.12101 -0.95475 -3.00896 -1.02424 -3.10000 1.12897 -3.03162 1.17581 -0.87841</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000045 0.000006 0.007970 0.001208</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">-7.661445e-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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 2 2 3 4 5 6 7 7 8 8 11 12 13 13 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 25 26 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 9 13 5 6 10 14 17 18 19 20 27 29 28 30 27 28 25 53 26 54 17 18 21 27 19 20 22 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 24 25 45 46 26 47 48 49 50 51 52 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7404 1.7434 1.5788 1.7416 1.7424 1.7411 1.5787 1.7445 1.4872 1.4833 1.4862 1.4842 1.3878 1.4858 1.3885 1.4856 1.2504 1.2502 1.4853 1.0259 1.4866 1.027 1.5496 1.5515 1.5586 1.5427 1.5503 1.5516 1.5589 1.5426 1.1096 1.0998 1.1009 1.1096 1.1095 1.0997 1.1011 1.1077 1.1061 1.1041 1.1037 1.1067 1.1041 1.1041 1.5438 1.5408 1.1105 1.106 1.5435 1.1102 1.1085 1.1064 1.1102 1.1063 1.1093 1.1021 1.1028 1.0983 1.1021 1.1029 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 3 4 4 9 5 5 5 6 6 10 1 1 2 2 27 28 1 1 25 2 2 26 17 17 17 18 18 21 19 19 19 20 20 22 3 3 3 15 15 31 4 4 4 15 15 33 5 5 5 16 16 35 6 6 6 16 16 37 15 15 15 39 39 40 16 16 16 42 42 43 24 24 24 25 25 45 23 23 23 26 26 47 13 13 13 23 23 49 14 14 14 24 24 51 7 7 11 8 8 12 7 7 7 55 55 56 8 8 8 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 9 13 9 13 13 6 10 14 10 14 14 17 18 19 20 29 30 25 53 53 26 54 54 18 21 27 21 27 27 20 22 28 22 28 28 15 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 23 49 50 49 50 50 24 51 52 51 52 52 11 15 15 12 16 16 55 56 57 56 57 57 58 59 60 59 60 60</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
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                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-1.40996"
                                 z3="-0.789298">
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                                 y3="-1.280787"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-6.434982"
                                 y3="1.654756"
                                 z3="1.652555">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
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                                 y3="-1.404418"
                                 z3="0.978464">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.667091"
                                 y3="-1.677347"
                                 z3="-0.822133">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a15"
                                 x3="4.574161"
                                 y3="1.17378"
                                 z3="-0.507584">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.268276"
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                                 z3="0.511223">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="4.330251"
                                 y3="1.00826"
                                 z3="1.01035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.913515"
                                 y3="0.025182"
                                 z3="-1.308413">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.905406"
                                 y3="1.170565"
                                 z3="-0.977036">
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                              </property>
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                           <atom elementType="C"
                                 id="a20"
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                                 y3="0.09088"
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                                 id="a21"
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                                 id="a23"
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                                 y3="-2.174261"
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                                 id="a24"
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                                 z3="-0.299595">
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                                 id="a25"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a26"
                                 x3="-2.274943"
                                 y3="-2.952451"
                                 z3="-0.144688">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="6.068713"
                                 y3="1.229497"
                                 z3="-0.852232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.723609"
                                 y3="1.832889"
                                 z3="0.695609">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.206119"
                                 y3="1.915066"
                                 z3="0.018947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.492852"
                                 y3="3.065124"
                                 z3="-0.376253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.271431"
                                 y3="1.202737"
                                 z3="1.27054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.988612"
                                 y3="1.689317"
                                 z3="1.597875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.270868"
                                 y3="0.018277"
                                 z3="-2.364423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.80856"
                                 y3="0.100281"
                                 z3="-1.288809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.810067"
                                 y3="1.080822"
                                 z3="-1.11392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.291133"
                                 y3="2.006798"
                                 z3="-1.605118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.495685"
                                 y3="0.170798"
                                 z3="2.343617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.952128"
                                 y3="-0.133626"
                                 z3="1.434496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.894635"
                                 y3="2.557414"
                                 z3="-0.785782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.43392"
                                 y3="3.358256"
                                 z3="-0.435176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.135844"
                                 y3="2.680672"
                                 z3="-2.039198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.325073"
                                 y3="2.260749"
                                 z3="1.024494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.544778"
                                 y3="3.448879"
                                 z3="0.539159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.624945"
                                 y3="2.703014"
                                 z3="2.138585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.201398"
                                 y3="-2.158894"
                                 z3="1.518926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.145901"
                                 y3="-1.156766"
                                 z3="0.068629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.491277"
                                 y3="-3.225061"
                                 z3="-1.372769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.541268"
                                 y3="-4.229046"
                                 z3="0.077487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.847839"
                                 y3="-2.483805"
                                 z3="-0.79062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.797656"
                                 y3="-3.496328"
                                 z3="0.687629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.531396"
                                 y3="-2.868282"
                                 z3="0.939175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.826971"
                                 y3="-3.841681"
                                 z3="-0.537718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.061486"
                                 y3="-1.296089"
                                 z3="1.963656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.21818"
                                 y3="-1.603834"
                                 z3="-1.75479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.634947"
                                 y3="0.920749"
                                 z3="0.184019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.459795"
                                 y3="2.289091"
                                 z3="-0.978378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.487955"
                                 y3="2.617275"
                                 z3="0.809966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.147479"
                                 y3="2.221038"
                                 z3="-0.61881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.748883"
                                 y3="3.489878"
                                 z3="0.599923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.489177"
                                 y3="3.819439"
                                 z3="-1.16947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C16H30N2O10P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.1261219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2355832 0.0449356 0.0406529</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-18.80022 -18.79860 -18.79782 -18.77637 -18.77604 -18.73414 -18.73337 -14.02214 -14.02194 -10.04067 -10.04030 -9.97430 -9.97427 -9.97373 -9.97271 -9.95901 -9.95856 -9.95639 -9.95607 -9.94722 -9.94698 -9.92166 -9.92105 -9.91873 -9.91393 -6.48584 -6.48517 -4.70211 -4.70181 -4.70144 -4.70117 -4.69995 -4.69926 -1.04594 -1.04559 -1.02559 -1.02524 -0.96941 -0.96910 -0.96224 -0.96190 -0.93109 -0.93045 -0.84230 -0.83908 -0.78274 -0.78222 -0.73313 -0.68203 -0.68168 -0.66942 -0.66047 -0.65239 -0.64968 -0.64766 -0.60087 -0.59794 -0.58311 -0.55752 -0.55695 -0.54992 -0.51256 -0.51111 -0.49892 -0.49838 -0.48749 -0.48531 -0.46115 -0.45977 -0.44895 -0.44825 -0.44573 -0.44476 -0.43946 -0.43223 -0.42785 -0.42068 -0.41633 -0.41558 -0.41265 -0.40819 -0.40639 -0.39859 -0.39538 -0.39508 -0.38880 -0.38833 -0.37637 -0.37079 -0.36991 -0.36525 -0.36481 -0.35784 -0.35728 -0.35105 -0.34625 -0.34338 -0.33232 -0.32924 -0.32383 -0.31693 -0.31604 -0.31588 -0.31106 -0.29226 -0.29157 -0.28018 -0.27948 -0.27204 -0.27167 -0.26405 -0.26381 -0.26199 -0.26174 -0.26033 -0.26007 -0.24407 -0.24367 -0.22245 -0.22146</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.05303 -0.05265 -0.01567 -0.01527 0.02143 0.02482 0.03530 0.03586 0.04118 0.04245 0.06146 0.06516 0.07063 0.07136 0.07176 0.07560 0.08103 0.08534 0.08808 0.09034 0.09677 0.10167 0.10328 0.10596 0.10678 0.11146 0.11682 0.11810 0.12062 0.12149 0.12757 0.12899 0.13091 0.13940 0.14233 0.14883 0.15500 0.15670 0.15963 0.16246 0.16411 0.16584 0.16838 0.17006 0.17501 0.17896 0.18023 0.18287 0.18494 0.18601 0.18669 0.19199 0.19439 0.20084 0.20394 0.20850 0.21181 0.21738 0.22117 0.22380 0.23534 0.23567 0.23738 0.24193 0.24553 0.25386 0.25442 0.25748 0.26099 0.26784 0.28473 0.28770 0.28982 0.29609 0.30064 0.30764 0.31143 0.31232 0.31405 0.32228 0.33098 0.33664 0.34222 0.34402 0.34785 0.35247 0.35561 0.36283 0.36598 0.36915 0.37313 0.37657 0.38278 0.39995 0.40230 0.41254 0.41636 0.42978 0.43903 0.44479 0.45328 0.45682 0.46048 0.47210 0.47529 0.48005 0.48636 0.50931 0.51781 0.52735 0.52874 0.53491 0.54167 0.54511 0.54987 0.56308 0.57812 0.58029 0.59959 0.61364 0.61693 0.63083 0.65185 0.66371 0.68041 0.68403 0.69145 0.71179 0.71464 0.72621 0.72930 0.74027 0.75585 0.77271 0.77414 0.77708 0.78949 0.79400 0.80831 0.81907 0.82011 0.82161 0.82660 0.83927 0.85318 0.85978 0.86074 0.86279 0.86532 0.88230 0.89985 0.90452 0.90836 0.91496 0.92331 0.92945 0.93542 0.95141 0.95467 0.96305 0.97145 0.97287 0.97915 0.98570 0.99530 1.00814 1.01641 1.02544 1.03652 1.04205 1.04657 1.05173 1.05437 1.05867 1.06449 1.07226 1.07373 1.07942 1.08259 1.09268 1.09886 1.10809 1.11912 1.12151 1.14130 1.14259 1.14802 1.17132 1.17644 1.18564 1.19724 1.23054 1.23728 1.24271 1.24843 1.26460 1.31702 1.32206 1.36355 1.39874 1.42809 1.45121 1.48865 1.60918 1.60958 1.62930 1.63852 1.66792 1.66926 1.75219 1.75269 1.78633 1.78938 4.64318 4.64976 4.70707 4.71227 4.79201 4.79505 6.30498 6.31765 22.39112 22.39142 22.48449 22.50200 22.50237 22.54322 22.54469 22.56039 22.56192 22.56825 22.61342 22.61642 22.62276 22.65661 22.66359 22.66500 31.46515 31.47349 41.47851 41.47867 41.49694 41.49731 41.54609 41.54873 41.55197 41.55403 41.56550 41.56849 166.68599 166.70041</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.698903"
                                 y3="2.342274"
                                 z3="1.582469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.150163"
                                 y3="-1.972401"
                                 z3="1.059003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.841633"
                                 y3="-2.386283"
                                 z3="-0.954624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.399992"
                                 y3="1.517721"
                                 z3="-0.110124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.972507"
                                 y3="1.3047"
                                 z3="0.14125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.422607"
                                 y3="1.034789"
                                 z3="1.362129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.757964"
                                 y3="0.4474"
                                 z3="-1.031784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.923455"
                                 y3="0.809217"
                                 z3="-1.326914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.939662"
                                 y3="0.113828"
                                 z3="1.135338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.533198"
                                 y3="2.811165"
                                 z3="-0.180925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.706428"
                                 y3="2.177737"
                                 z3="0.396194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.142072"
                                 y3="-2.754446"
                                 z3="0.475801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.991617"
                                 y3="-3.868532"
                                 z3="-0.172674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.369005"
                                 y3="-3.041889"
                                 z3="0.386647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.508678"
                                 y3="-3.585782"
                                 z3="-0.141976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.792863"
                                 y3="1.882695"
                                 z3="-0.66378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.199148"
                                 y3="2.188834"
                                 z3="0.446791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.044547"
                                 y3="2.614252"
                                 z3="-0.098202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.805051"
                                 y3="3.766326"
                                 z3="-0.480381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.375837"
                                 y3="0.924332"
                                 z3="1.713386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.963902"
                                 y3="1.745405"
                                 z3="2.003618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.792127"
                                 y3="0.769421"
                                 z3="-2.083977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.711913"
                                 y3="0.267712"
                                 z3="-0.708361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.960015"
                                 y3="0.284161"
                                 z3="-1.491209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.026964"
                                 y3="1.647959"
                                 z3="-2.030559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.075268"
                                 y3="0.470048"
                                 z3="2.168344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.974801"
                                 y3="-0.419742"
                                 z3="1.028641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.500723"
                                 y3="2.6056"
                                 z3="0.158341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.956135"
                                 y3="3.601765"
                                 z3="0.463385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.491987"
                                 y3="3.192452"
                                 z3="-1.215895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.790831"
                                 y3="1.576277"
                                 z3="0.238999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.679165"
                                 y3="3.040632"
                                 z3="-0.292139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.699841"
                                 y3="2.558857"
                                 z3="1.43238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.437127"
                                 y3="-2.646085"
                                 z3="1.540856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.354918"
                                 y3="-1.788609"
                                 z3="-0.019342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.669848"
                                 y3="-4.022606"
                                 z3="-1.223976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.815229"
                                 y3="-4.830425"
                                 z3="0.349324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.682231"
                                 y3="-3.069909"
                                 z3="-0.674158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.597357"
                                 y3="-4.03959"
                                 z3="0.816788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.836318"
                                 y3="-3.387954"
                                 z3="0.896038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.06277"
                                 y3="-4.479147"
                                 z3="-0.496198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.997322"
                                 y3="-1.882877"
                                 z3="2.06949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.579273"
                                 y3="-2.449421"
                                 z3="-1.945518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.506397"
                                 y3="1.771826"
                                 z3="-0.638178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.999135"
                                 y3="3.494728"
                                 z3="-0.76075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.58732"
                                 y3="2.836893"
                                 z3="0.830336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.66328"
                                 y3="3.17806"
                                 z3="-0.117179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.563008"
                                 y3="4.553629"
                                 z3="0.253093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.00533"
                                 y3="4.190355"
                                 z3="-1.47362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C16H30N2O10P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.1261219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1929983 0.0637624 0.0520057</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= 348 348 348 348 348 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 30876 NPrTT= 153346 LenC2= 23660 LenP2D= 68069.</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= 376 RedAO= T EigKep= 2.75D-03 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 356 357 357 358 359 MxSgAt= 60 MxSgA2= 60.</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">-2168.85388502280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2168.42511334127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.428771681532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.40091383659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975800495322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.72906176220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328147925612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.85109585085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122034088645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86107167487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009975824020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86369521819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002623543324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86430089310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605674913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86432831770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027424599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86456318062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234862920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86456971792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006537301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86456781235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001905577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457325937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005447023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457346828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457347903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457347973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457347970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.86457347982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</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">-2169.86457348</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.163224885332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.216185431584e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.299999752630e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</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">4.47398040e-01 3.57994221e+00 1.89798724e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">15 15 8 8 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062081968 0.055677451 -0.000944997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074023615 0.037525915 0.011154031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015772948 0.006594632 0.019030076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006297630 -0.010692802 -0.021656259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010986728 0.010057499 -0.020485138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011628326 -0.008791077 0.020532100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007550047 0.004717053 0.013784067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009989770 0.002531928 -0.012804386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055025306 -0.111639918 0.035453073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077374463 -0.092495613 -0.045467237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022933414 -0.022186949 -0.060419529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034514829 -0.015480295 0.056813668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003951868 -0.008790372 -0.000634578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073722 -0.008699268 -0.000458385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608481 -0.004674113 -0.001738121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124169 -0.005549917 0.002002267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006085542 0.031855906 0.011644069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000866181 0.015003383 -0.030087798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003737518 0.032352113 -0.010945293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229639 0.013935513 0.030462029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281540 0.009824602 -0.003383299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004342703 0.008770898 0.004153352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003972841 0.004448405 -0.004396334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461865 -0.002038230 0.003756113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007636842 0.002158329 -0.003247160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125075 -0.008958963 0.005024421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024917752 0.013755739 0.047520156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032741463 0.006793558 -0.044094648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003658185 0.004462328 0.004666873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001854987 0.005274535 -0.004887292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334241 0.000721907 -0.004528606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008544897 0.000833833 -0.008657750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004247005 0.007636213 0.006093197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000453576 0.003416315 0.002220694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182021 0.000558715 0.004694492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007435474 -0.001561229 0.009532296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006774763 0.006171543 -0.005301380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828437 0.003282346 -0.002195439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005706724 -0.001696872 0.001792191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001951593 0.001378811 0.002756398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088195 -0.001345538 -0.003615573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005253440 -0.003210893 -0.001311165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229438 0.001941552 -0.002944502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792320 -0.000988915 0.003355735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273710 -0.002455304 0.002386819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740808 -0.001731580 -0.000683284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698844 0.000926090 -0.001824582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177622 0.001103063 0.000834143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098590 0.001314894 0.006301783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001254802 0.003538283 0.000056422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196760 -0.000052719 -0.006013330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683532 0.005710014 -0.000418531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006138318 0.002390669 -0.005708381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006682729 0.003081676 0.004594364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427397 -0.002768755 -0.000280893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003761814 0.001190860 -0.003878091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007117092 0.001036138 0.000736202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005930166 -0.001221985 -0.000375108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003709415 0.002150533 0.003502562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006460335 0.002908066 -0.001466522</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.111639918</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020093128</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">-2169.92906967430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908646936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016795061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908639234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908653630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908658009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908658628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908658633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908658635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-2169.92908659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.160900351384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233999995900e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.390621564586e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</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="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-76.514654 -76.513683 -18.824472 -18.823997 -18.801884 -18.801038 -18.800261 -18.799809 -18.776275 -18.775412 -18.749279 -18.748642 -14.030643 -14.029617 -10.044691 -10.044132 -9.980023 -9.978865 -9.978164 -9.976900 -9.965619 -9.965199 -9.961469 -9.960746 -9.954104 -9.953888 -9.932737 -9.929917 -9.922987 -9.919433 -6.484262 -6.483325 -4.701311 -4.700352 -4.700173 -4.699551 -4.699244 -4.698617 -1.026378 -1.025853 -0.983316 -0.982762 -0.948013 -0.947488 -0.936871 -0.936368 -0.891158 -0.890259 -0.844634 -0.841899 -0.780926 -0.780141 -0.736192 -0.677990 -0.677466 -0.674998 -0.656967 -0.651433 -0.645988 -0.645010 -0.604739 -0.594786 -0.589704 -0.560117 -0.559216 -0.554400 -0.510726 -0.509785 -0.495079 -0.493364 -0.477812 -0.476295 -0.457860 -0.454643 -0.450286 -0.447025 -0.440242 -0.439901 -0.436778 -0.433761 -0.430625 -0.420604 -0.416788 -0.413305 -0.412659 -0.409081 -0.407199 -0.402166 -0.399879 -0.394823 -0.387017 -0.386268 -0.380074 -0.369572 -0.368505 -0.364809 -0.362943 -0.356194 -0.355256 -0.353339 -0.352005 -0.348696 -0.340607 -0.327806 -0.321582 -0.319466 -0.318063 -0.317013 -0.314753 -0.287329 -0.287294 -0.275183 -0.273902 -0.271306 -0.271208 -0.259381 -0.258569 -0.255413 -0.254612 -0.252060 -0.251325 -0.242160 -0.241652 -0.224853 -0.223301 -0.065859 -0.063377 -0.052463 -0.051554 -0.015729 -0.013958 0.011667 0.022487 0.024244 0.027430 0.036880 0.042613 0.052910 0.054726 0.063539 0.064707 0.068499 0.070367 0.077847 0.079185 0.080997 0.082198 0.086283 0.093425 0.097603 0.100258 0.107066 0.109941 0.113501 0.115562 0.121218 0.129268 0.131165 0.133237 0.140843 0.141880 0.145976 0.147635 0.150966 0.154130 0.158237 0.161703 0.163724 0.164668 0.166779 0.167431 0.172375 0.176023 0.176485 0.180605 0.181863 0.186090 0.191693 0.192976 0.197208 0.200917 0.204636 0.210192 0.222183 0.224568 0.227403 0.232147 0.232874 0.236276 0.238553 0.243867 0.247127 0.256469 0.259591 0.266465 0.274321 0.281820 0.289420 0.290001 0.297471 0.299464 0.304537 0.308516 0.311599 0.315533 0.324326 0.325252 0.332692 0.337910 0.338542 0.342370 0.348476 0.353348 0.355900 0.364383 0.367740 0.372182 0.380413 0.394256 0.398247 0.402324 0.413977 0.421297 0.425215 0.436638 0.442370 0.449334 0.455232 0.460818 0.471132 0.473192 0.483127 0.493239 0.494990 0.501148 0.503310 0.507463 0.509750 0.521572 0.525763 0.552827 0.567196 0.569815 0.582801 0.600805 0.622502 0.639451 0.653774 0.662607 0.672283 0.681227 0.685870 0.694750 0.699501 0.713831 0.728242 0.738870 0.754017 0.760403 0.765195 0.767861 0.773535 0.777882 0.782970 0.796699 0.807842 0.817984 0.818982 0.827389 0.835251 0.837957 0.851300 0.867333 0.877411 0.883745 0.885361 0.893251 0.901115 0.901277 0.914697 0.924568 0.928686 0.938259 0.951222 0.959185 0.964084 0.973308 0.981287 0.988923 1.001079 1.001879 1.013403 1.014853 1.026009 1.034717 1.038952 1.041819 1.045426 1.049033 1.053327 1.063921 1.070810 1.076097 1.080488 1.084882 1.102519 1.113604 1.117000 1.128298 1.131887 1.145910 1.151985 1.167048 1.189680 1.211918 1.218803 1.227718 1.235563 1.241980 1.249575 1.304275 1.319932 1.330114 1.358263 1.365403 1.412601 1.420184 1.472404 1.573720 1.578236 1.608913 1.609920 1.670432 1.677235 1.740109 1.740941 1.752871 1.755697 4.627818 4.632745 4.681390 4.696270 4.740843 4.743642 6.252030 6.270606 22.379002 22.380868 22.466618 22.492795 22.493078 22.534079 22.535738 22.555474 22.559785 22.569617 22.605550 22.615131 22.622794 22.646954 22.655846 22.658455 31.444976 31.454686 41.453139 41.455937 41.488439 41.490503 41.501224 41.505360 41.538883 41.539605 41.545448 41.546510 166.610715 166.630805</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">106.133322 106.133309 29.115781 29.115775 29.117345 29.117308 29.117228 29.117232 29.116752 29.116756 29.118382 29.118362 22.047623 22.047812 15.956202 15.956232 15.958452 15.958307 15.958253 15.957978 15.957170 15.957251 15.958411 15.958405 15.959499 15.959381 15.956051 15.955925 15.957806 15.957494 15.608759 15.608710 14.675903 14.676007 14.673308 14.675393 14.673133 14.675359 2.485114 2.484733 2.417279 2.416571 2.805219 2.800780 2.716185 2.711961 2.709801 2.713851 1.958228 1.996407 1.563375 1.571378 1.503625 1.666574 1.658628 1.630204 1.630632 1.584740 1.684437 1.689925 1.778105 1.732390 1.546191 1.765883 1.730627 1.340125 1.751193 1.754836 1.482253 1.478300 1.646438 1.685912 1.337741 1.380724 1.354026 1.382321 1.410576 1.471538 1.415101 1.479096 1.270229 1.428528 1.515145 1.509226 1.657848 1.749210 1.674413 1.351385 1.284275 1.317080 1.261832 1.276977 1.340170 1.512565 1.503199 1.484793 1.565053 2.032732 1.661085 1.907013 1.670715 1.514432 1.640751 1.423183 1.970016 1.847544 2.179469 2.167655 1.155742 2.206073 2.204704 2.176820 2.241012 2.177502 2.244182 2.308851 2.313229 2.038196 2.071993 2.201408 2.199024 2.377627 2.380411 2.008947 1.982537 2.308010 2.365459 3.185257 3.189105 2.539584 2.588584 1.493791 1.868034 1.963571 2.135612 2.022275 1.616498 2.201141 1.782635 1.712812 1.469495 1.351798 1.400670 1.789269 1.487823 1.610034 1.747362 1.667771 1.486597 1.646993 1.465926 1.430203 1.431777 1.378255 1.472627 1.490510 1.408328 1.515022 1.544243 1.564497 1.415990 1.538716 1.588924 1.599613 1.552398 1.332178 1.370669 1.346596 1.552582 1.527578 1.429595 1.360607 1.324381 1.356341 1.582925 1.547010 1.692607 1.502921 1.559371 1.663900 1.744241 1.964828 1.583359 1.404855 1.513154 1.618587 1.491350 1.614772 1.423068 1.786648 1.619323 1.818996 1.784235 1.538275 1.476068 1.721770 1.408952 1.665231 1.569701 1.951045 1.767746 1.969837 2.117027 1.798219 1.751680 1.957954 1.829922 1.830848 2.031775 2.046078 2.004505 2.060289 1.858051 1.878357 2.074053 2.162861 1.943411 2.098860 2.206864 2.071424 2.140959 2.304640 1.861349 2.099298 2.237735 2.365093 2.335770 2.188279 2.324169 2.445173 2.376917 2.157275 2.732633 2.711470 2.530892 2.576309 2.540034 2.442695 1.920047 1.909997 2.268072 2.245382 2.224204 2.237126 2.353499 2.353452 2.399093 2.478138 2.362230 2.383132 2.542810 2.578591 2.523679 2.440263 2.458229 2.450144 2.415505 2.701197 2.629559 2.600511 2.738610 2.686060 2.685351 2.703837 2.689059 2.791036 2.903902 2.829457 2.850941 2.860785 2.878161 2.936869 2.849002 2.831412 2.928709 2.946628 2.823312 2.855164 2.897105 2.696041 2.904192 2.975659 2.947334 2.941895 2.924108 2.968840 2.956927 2.972104 2.869724 2.899834 2.919591 2.902028 2.756767 2.819162 2.947096 2.653789 2.651399 2.664879 2.941782 2.686214 2.747225 2.783930 2.796691 2.714487 2.716786 2.676937 2.764906 2.741776 2.753079 2.834480 2.929922 2.827963 2.836869 2.911450 2.881921 2.965355 2.863001 3.112287 2.989525 3.068876 3.102373 3.217381 3.266158 3.202555 3.211468 3.299992 3.369834 3.275538 4.752971 4.863102 4.803113 4.791556 5.088240 5.071999 5.393626 5.392012 5.360385 5.365925 11.459048 11.457617 11.483315 11.491259 11.541820 11.538650 25.437210 25.436477 57.405953 57.405060 57.413601 57.391841 57.391835 57.399316 57.400445 57.400230 57.400036 57.398645 57.395219 57.391995 57.400171 57.381413 57.379365 57.383831 80.074817 80.073807 105.849370 105.849115 105.849124 105.848883 105.847127 105.846702 105.841900 105.841587 105.839618 105.839302 431.463354 431.485368</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.160900351384D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19521.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T19:34:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
                             rows="376">0.74219 1.22738 0.95314 1.02751 1.01284 0.19673 1.83166 1.83415 1.82980 0.16505 0.16387 0.16559 0.58974 0.61087 0.56174 0.29638 0.14320 0.28953 0.74219 1.22739 0.95309 1.02757 1.01400 0.19050 1.83264 1.83291 1.83005 0.16483 0.16414 0.16550 0.59802 0.60083 0.56427 0.25901 0.17788 0.28163 1.13230 0.85941 0.93128 0.94084 1.26253 0.98043 1.21454 0.46877 0.21713 0.45770 1.13231 0.85940 0.93185 0.94480 1.28826 1.08545 1.08173 0.48620 0.33500 0.31307 1.13230 0.85941 0.93124 0.94083 1.26092 0.99812 1.19840 0.46097 0.23700 0.44606 1.13231 0.85940 0.93201 0.94463 1.24160 1.13389 1.07990 0.44879 0.37625 0.30728 1.13233 0.85934 0.94738 0.87967 1.02210 1.22576 1.19734 0.19545 0.43855 0.37228 1.13233 0.85934 0.94738 0.87960 1.07846 1.18201 1.18474 0.26742 0.38277 0.35640 1.13253 0.85912 0.95995 0.98419 1.17193 1.06477 1.16639 0.43527 0.35103 0.44661 1.13253 0.85912 0.96012 0.98506 1.14218 1.10364 1.15690 0.40546 0.38895 0.43808 1.13245 0.85920 0.97503 0.83222 1.25543 1.05495 1.10166 0.36949 0.35484 0.25471 1.13245 0.85920 0.97505 0.83229 1.19046 1.10814 1.11335 0.32255 0.37783 0.27854 1.15939 0.83096 0.81679 0.87088 0.93258 1.11207 0.99763 0.25587 0.43406 0.28877 1.15938 0.83100 0.81531 0.87024 0.96306 1.06341 1.01891 0.30477 0.35815 0.32814 1.17429 0.81390 0.72695 0.52412 0.85200 0.88070 0.87985 0.03624 0.00092 -0.03091 1.17429 0.81390 0.72699 0.52312 0.85662 0.87454 0.88128 0.03311 0.00036 -0.02672 1.17438 0.81407 0.74137 0.65229 0.97227 0.74285 0.88125 0.19006 0.08620 0.11527 1.17438 0.81407 0.74052 0.65653 0.94654 0.71631 0.93323 0.16921 0.04548 0.18038 1.17438 0.81407 0.74144 0.65158 0.92107 0.79871 0.87640 0.15318 0.11749 0.12167 1.17438 0.81406 0.74019 0.65932 0.92595 0.75556 0.91484 0.17940 0.05028 0.16476 1.17420 0.81425 0.72201 0.72622 0.92180 0.87025 0.93549 0.21493 0.14396 0.22782 1.17420 0.81425 0.72202 0.72619 0.90384 0.89283 0.93082 0.19338 0.17166 0.22222 1.17428 0.81421 0.72442 0.60665 0.85548 0.90549 0.90321 0.04461 0.16917 0.16510 1.17428 0.81421 0.72279 0.62737 0.85641 0.90209 0.90637 0.04804 0.17791 0.18637 1.17434 0.81424 0.72788 0.64329 0.85353 0.85725 0.90797 0.05087 0.10596 0.18231 1.17434 0.81424 0.72708 0.65115 0.89361 0.81640 0.90814 0.09646 0.07310 0.17449 1.17455 0.81384 0.80311 0.21631 0.90967 0.74553 0.81830 0.03926 0.14421 0.09094 1.17455 0.81384 0.80313 0.21627 0.90500 0.76216 0.80635 0.05089 0.13083 0.09272 1.17433 0.81430 0.75362 0.66894 0.67267 0.98440 0.99135 0.05137 0.20573 0.18612 1.17433 0.81430 0.75363 0.66898 0.70933 0.94815 0.99093 0.06360 0.19227 0.18725 0.51282 0.27060 0.50421 0.23159 0.50506 0.23408 0.51176 0.26035 0.51312 0.27297 0.50412 0.23100 0.50500 0.23367 0.51158 0.25973 0.51240 0.25825 0.50955 0.24577 0.50968 0.24609 0.51242 0.25858 0.50967 0.24612 0.50961 0.24553 0.51433 0.29568 0.51014 0.26162 0.51299 0.28613 0.51113 0.26768 0.50994 0.26069 0.51009 0.25696 0.51000 0.26470 0.50996 0.23859 0.48722 0.19763 0.48698 0.19465 0.51298 0.23633 0.51165 0.24389 0.51511 0.25224 0.51295 0.23622 0.51164 0.24384 0.51512 0.25228</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">P P O O O O O O O O O O N N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">1.358613 1.373554 -0.464937 -0.458073 -0.465245 -0.456074 -0.270187 -0.270444 -0.571787 -0.572034 -0.189970 -0.189865 -0.699002 -0.712361 0.141938 0.142525 -0.370008 -0.376645 -0.369994 -0.378746 -0.750918 -0.751409 -0.362637 -0.415841 -0.317640 -0.329004 0.244275 0.244238 -0.502836 -0.502772 0.216577 0.264196 0.260858 0.227892 0.213902 0.264878 0.261331 0.228687 0.229350 0.244677 0.244224 0.229005 0.244212 0.244852 0.189992 0.228235 0.200881 0.221183 0.229379 0.232949 0.225303 0.251449 0.315147 0.318375 0.250697 0.244460 0.232647 0.250829 0.244519 0.232599</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
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                               delimiter="|"
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                     <property dictRef="cc:force">
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                        z3="-0.09820242"/>
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                        id="a60"
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
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                  <bond atomRefs2="a8 a30" order="S"/>
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                  <bond atomRefs2="a14 a54" order="S"/>
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                  <bond atomRefs2="a16 a19" order="S"/>
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                  <bond atomRefs2="a17 a31" order="S"/>
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                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
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                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1261219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272333</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H30N2O10P2)]</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">
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                        x3="-4.30017"
                        y3="-1.47648"
                        z3="-0.65787"/>
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                        x3="4.14301"
                        y3="-0.2485"
                        z3="1.57664"/>
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                        x3="3.50368"
                        y3="-0.83482"
                        z3="-1.02832"/>
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                        x3="-4.04123"
                        y3="-0.09923"
                        z3="-1.69321"/>
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                        y3="2.23545"
                        z3="0.34525"/>
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                        x3="-4.6340"
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                        z3="-0.67978"/>
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                        x3="4.87798"
                        y3="-2.69599"
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                        id="a10"
                        x3="-5.72355"
                        y3="-2.13984"
                        z3="-0.81948"/>
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                        id="a11"
                        x3="5.07685"
                        y3="1.93373"
                        z3="-1.88042"/>
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                        id="a12"
                        x3="-4.6989"
                        y3="2.34227"
                        z3="1.58247"/>
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                        id="a13"
                        x3="2.15016"
                        y3="-1.9724"
                        z3="1.0590"/>
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                        id="a14"
                        x3="-2.84163"
                        y3="-2.38628"
                        z3="-0.95462"/>
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                        id="a15"
                        x3="3.39999"
                        y3="1.51772"
                        z3="-0.11012"/>
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                        x3="3.42261"
                        y3="1.03479"
                        z3="1.36213"/>
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                        id="a18"
                        x3="2.75796"
                        y3="0.4474"
                        z3="-1.03178"/>
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                        id="a19"
                        x3="-2.92346"
                        y3="0.80922"
                        z3="-1.32691"/>
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                        id="a20"
                        x3="-2.93966"
                        y3="0.11383"
                        z3="1.13534"/>
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                        id="a21"
                        x3="2.5332"
                        y3="2.81117"
                        z3="-0.18093"/>
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                        id="a22"
                        x3="-1.70643"
                        y3="2.17774"
                        z3="0.39619"/>
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                        id="a23"
                        x3="-0.14207"
                        y3="-2.75445"
                        z3="0.4758"/>
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                        id="a24"
                        x3="-0.99162"
                        y3="-3.86853"
                        z3="-0.17267"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.36901"
                        y3="-3.04189"
                        z3="0.38665"/>
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                        x3="-2.50868"
                        y3="-3.58578"
                        z3="-0.14198"/>
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                        id="a27"
                        x3="4.79286"
                        y3="1.8827"
                        z3="-0.66378"/>
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                        z3="0.44679"/>
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                        x3="7.04455"
                        y3="2.61425"
                        z3="-0.0982"/>
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                        id="a30"
                        x3="-5.80505"
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                        id="a31"
                        x3="2.37584"
                        y3="0.92433"
                        z3="1.71339"/>
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                        id="a32"
                        x3="3.9639"
                        y3="1.74541"
                        z3="2.00362"/>
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                        x3="2.79213"
                        y3="0.76942"
                        z3="-2.08398"/>
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                        x3="1.71191"
                        y3="0.26771"
                        z3="-0.70836"/>
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                        id="a35"
                        x3="-1.96002"
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                        z3="-1.49121"/>
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                        x3="-3.02696"
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                        z3="-2.03056"/>
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                        id="a39"
                        x3="1.50072"
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                        id="a40"
                        x3="2.95614"
                        y3="3.60177"
                        z3="0.46339"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.49199"
                        y3="3.19245"
                        z3="-1.2159"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.79083"
                        y3="1.57628"
                        z3="0.2390"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.67917"
                        y3="3.04063"
                        z3="-0.29214"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.69984"
                        y3="2.55886"
                        z3="1.43238"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.43713"
                        y3="-2.64609"
                        z3="1.54086"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.35492"
                        y3="-1.78861"
                        z3="-0.01934"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.66985"
                        y3="-4.02261"
                        z3="-1.22398"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.81523"
                        y3="-4.83042"
                        z3="0.34932"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.68223"
                        y3="-3.06991"
                        z3="-0.67416"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.59736"
                        y3="-4.03959"
                        z3="0.81679"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.83632"
                        y3="-3.38795"
                        z3="0.89604"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.06277"
                        y3="-4.47915"
                        z3="-0.4962"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.99732"
                        y3="-1.88288"
                        z3="2.06949"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.57927"
                        y3="-2.44942"
                        z3="-1.94552"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.5064"
                        y3="1.77183"
                        z3="-0.63818"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.99914"
                        y3="3.49473"
                        z3="-0.76075"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.58732"
                        y3="2.83689"
                        z3="0.83034"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.66328"
                        y3="3.17806"
                        z3="-0.11718"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.56301"
                        y3="4.55363"
                        z3="0.25309"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.00533"
                        y3="4.19036"
                        z3="-1.47362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <formula concise="C16H30N2O10P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1261219999998</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/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/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-16112.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=000272333-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272333</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">31 31 16 16 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 0 0 0 0 0 0 0 0 0 0 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000150 0.000044 0.075954 0.022174</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">-2.072952e-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">3618.5490263316</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C16H30N2O10P2</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="-3.729111"
                                 y3="1.727605"
                                 z3="0.384379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="4.356795"
                                 y3="1.290701"
                                 z3="-0.52643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.193342"
                                 y3="0.445364"
                                 z3="1.465766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.449662"
                                 y3="0.91859"
                                 z3="-1.134486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.080101"
                                 y3="-0.110997"
                                 z3="-1.523668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.039079"
                                 y3="0.723519"
                                 z3="1.088766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.77939"
                                 y3="-2.022361"
                                 z3="0.266927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.52923"
                                 y3="-3.067344"
                                 z3="-0.39327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.800483"
                                 y3="2.877767"
                                 z3="0.236825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.808282"
                                 y3="1.896361"
                                 z3="-0.662527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.096586"
                                 y3="-1.819006"
                                 z3="-1.946308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.541465"
                                 y3="-2.460896"
                                 z3="1.851045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.122262"
                                 y3="2.077508"
                                 z3="0.95786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.943319"
                                 y3="2.241807"
                                 z3="-0.901419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.462904"
                                 y3="-1.403296"
                                 z3="-0.136017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.901806"
                                 y3="-1.411753"
                                 z3="0.319727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.514635"
                                 y3="-0.869672"
                                 z3="1.317886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.75239"
                                 y3="-0.389054"
                                 z3="-1.07075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.918188"
                                 y3="-0.965448"
                                 z3="-1.164846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.881463"
                                 y3="-0.18709"
                                 z3="1.272226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.64296"
                                 y3="-2.728827"
                                 z3="-0.135146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.596648"
                                 y3="-2.229305"
                                 z3="0.561219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.214935"
                                 y3="2.755917"
                                 z3="0.425571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.125605"
                                 y3="3.815751"
                                 z3="-0.230833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.28079"
                                 y3="3.094447"
                                 z3="0.276805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.629351"
                                 y3="3.479689"
                                 z3="-0.140416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.849955"
                                 y3="-1.736563"
                                 z3="-0.723259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.084339"
                                 y3="-2.328557"
                                 z3="0.694936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.14421"
                                 y3="-2.366614"
                                 z3="-0.208897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.659338"
                                 y3="-3.9938"
                                 z3="-0.12567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.476254"
                                 y3="-0.785063"
                                 z3="1.699876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.102207"
                                 y3="-1.537893"
                                 z3="1.964201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.764825"
                                 y3="-0.745517"
                                 z3="-2.112266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.711264"
                                 y3="-0.236228"
                                 z3="-0.718879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.980676"
                                 y3="-0.411928"
                                 z3="-1.37834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.012906"
                                 y3="-1.831008"
                                 z3="-1.836526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.970626"
                                 y3="-0.512345"
                                 z3="2.320388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.941006"
                                 y3="0.376959"
                                 z3="1.115939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.614939"
                                 y3="-2.549123"
                                 z3="0.231244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.11538"
                                 y3="-3.481104"
                                 z3="0.520565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.582865"
                                 y3="-3.14661"
                                 z3="-1.154993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.709534"
                                 y3="-1.600957"
                                 z3="0.35388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.559365"
                                 y3="-3.113746"
                                 z3="-0.09871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.542762"
                                 y3="-2.574191"
                                 z3="1.608658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.471541"
                                 y3="2.673563"
                                 z3="1.502842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.407466"
                                 y3="1.766625"
                                 z3="-0.029999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.843576"
                                 y3="3.945197"
                                 z3="-1.296766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.968482"
                                 y3="4.80071"
                                 z3="0.252904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.558667"
                                 y3="3.097361"
                                 z3="-0.794165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.485545"
                                 y3="4.113894"
                                 z3="0.665875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.916043"
                                 y3="3.305877"
                                 z3="0.913887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.227309"
                                 y3="4.33982"
                                 z3="-0.505402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.005253"
                                 y3="2.017226"
                                 z3="1.975275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.715315"
                                 y3="2.280358"
                                 z3="-1.902028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.556924"
                                 y3="-1.527087"
                                 z3="-0.791497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.110384"
                                 y3="-3.270352"
                                 z3="-0.840074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.724304"
                                 y3="-2.53757"
                                 z3="0.707955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.526781"
                                 y3="-3.424764"
                                 z3="0.246178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.364865"
                                 y3="-4.746252"
                                 z3="0.625007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.875386"
                                 y3="-4.458579"
                                 z3="-1.097133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C16H30N2O10P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.1261219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1929983 0.0637624 0.0520057</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= 30876 NPrTT= 153346 LenC2= 23660 LenP2D= 68069.</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= 376 RedAO= T EigKep= 2.75D-03 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 356 356 357 357 357 MxSgAt= 60 MxSgA2= 60.</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">-2168.88644825464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2167.89800420484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.988444049805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.16347227562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.265468070781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.69917956704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535707291417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.90307791796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203898350926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.91797332222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014895404264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92710506546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009131743232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92885540836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001750342905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92908618207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230773703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92910086198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014679916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92897420051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126661473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92896890965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005290858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92897729634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008386692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898893755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011641204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898928614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898929234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898929327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898929350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.92898929335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000158</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">-2169.92898929</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">2.160900837823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.234000054614e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.390621692696e+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=      447934 IEndB=      447934 NGot=   939524096 MDV=   939234555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234555 LenY=   939092738</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523116 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.14D-14 1.00D-09 XBig12= 3.10D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.14D-14 1.00D-09 XBig12= 2.02D+02 2.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.14D-14 1.00D-09 XBig12= 3.60D-01 6.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.14D-14 1.00D-09 XBig12= 1.25D-04 9.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 3.14D-14 1.00D-09 XBig12= 1.14D-08 9.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 3.14D-14 1.00D-09 XBig12= 1.55D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.14D-14 1.00D-09 XBig12= 8.52D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 858 with 183 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 259.88 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">298.198 0.790 273.050 -5.476 -0.087 208.404</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.502 -7.157 419.476 -4.320 0.900 440.059</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">PT11274.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T20:22:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-76.51464 -76.51369 -18.82448 -18.82400 -18.80187 -18.80103 -18.80024 -18.79982 -18.77628 -18.77541 -18.74927 -18.74864 -14.03064 -14.02961 -10.04470 -10.04413 -9.98002 -9.97887 -9.97816 -9.97690 -9.96562 -9.96519 -9.96147 -9.96075 -9.95410 -9.95389 -9.93273 -9.92991 -9.92299 -9.91943 -6.48425 -6.48333 -4.70130 -4.70035 -4.70016 -4.69954 -4.69925 -4.69862 -1.02638 -1.02585 -0.98331 -0.98277 -0.94802 -0.94749 -0.93687 -0.93637 -0.89115 -0.89026 -0.84463 -0.84190 -0.78093 -0.78014 -0.73619 -0.67799 -0.67747 -0.67500 -0.65697 -0.65143 -0.64599 -0.64501 -0.60474 -0.59479 -0.58970 -0.56012 -0.55922 -0.55440 -0.51073 -0.50979 -0.49508 -0.49337 -0.47781 -0.47629 -0.45786 -0.45464 -0.45029 -0.44702 -0.44024 -0.43990 -0.43678 -0.43376 -0.43062 -0.42061 -0.41678 -0.41331 -0.41266 -0.40908 -0.40720 -0.40216 -0.39988 -0.39482 -0.38702 -0.38627 -0.38007 -0.36957 -0.36851 -0.36481 -0.36294 -0.35619 -0.35526 -0.35334 -0.35200 -0.34869 -0.34061 -0.32781 -0.32158 -0.31947 -0.31807 -0.31701 -0.31475 -0.28733 -0.28729 -0.27518 -0.27391 -0.27131 -0.27120 -0.25938 -0.25857 -0.25541 -0.25461 -0.25205 -0.25133 -0.24216 -0.24165 -0.22485 -0.22330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.06585 -0.06337 -0.05246 -0.05156 -0.01573 -0.01396 0.01167 0.02248 0.02424 0.02744 0.03689 0.04261 0.05291 0.05474 0.06355 0.06471 0.06850 0.07037 0.07785 0.07917 0.08100 0.08220 0.08628 0.09342 0.09761 0.10027 0.10706 0.10994 0.11350 0.11557 0.12122 0.12927 0.13116 0.13324 0.14085 0.14188 0.14598 0.14764 0.15097 0.15413 0.15823 0.16170 0.16372 0.16467 0.16677 0.16743 0.17238 0.17602 0.17650 0.18061 0.18186 0.18609 0.19169 0.19297 0.19721 0.20092 0.20464 0.21019 0.22216 0.22456 0.22739 0.23215 0.23287 0.23626 0.23855 0.24386 0.24713 0.25647 0.25959 0.26647 0.27432 0.28183 0.28943 0.29001 0.29749 0.29947 0.30454 0.30856 0.31160 0.31555 0.32434 0.32524 0.33273 0.33794 0.33857 0.34239 0.34847 0.35335 0.35590 0.36439 0.36774 0.37219 0.38042 0.39428 0.39824 0.40232 0.41398 0.42129 0.42521 0.43661 0.44237 0.44932 0.45521 0.46080 0.47113 0.47320 0.48313 0.49323 0.49503 0.50117 0.50332 0.50750 0.50974 0.52156 0.52575 0.55284 0.56721 0.56984 0.58280 0.60081 0.62251 0.63946 0.65379 0.66261 0.67228 0.68122 0.68587 0.69474 0.69949 0.71383 0.72825 0.73888 0.75402 0.76040 0.76520 0.76789 0.77354 0.77790 0.78297 0.79671 0.80782 0.81798 0.81896 0.82738 0.83524 0.83796 0.85129 0.86733 0.87739 0.88375 0.88537 0.89325 0.90113 0.90127 0.91469 0.92457 0.92868 0.93825 0.95123 0.95919 0.96409 0.97331 0.98128 0.98893 1.00109 1.00188 1.01340 1.01485 1.02601 1.03473 1.03895 1.04182 1.04542 1.04904 1.05332 1.06392 1.07080 1.07610 1.08049 1.08488 1.10252 1.11360 1.11700 1.12830 1.13188 1.14590 1.15199 1.16704 1.18968 1.21191 1.21880 1.22772 1.23557 1.24198 1.24957 1.30428 1.31993 1.33011 1.35826 1.36540 1.41259 1.42019 1.47242 1.57372 1.57823 1.60891 1.60993 1.67043 1.67721 1.74010 1.74093 1.75288 1.75573 4.62783 4.63275 4.68139 4.69627 4.74084 4.74365 6.25203 6.27061 22.37901 22.38086 22.46662 22.49280 22.49308 22.53408 22.53574 22.55548 22.55979 22.56962 22.60555 22.61513 22.62280 22.64696 22.65585 22.65845 31.44498 31.45469 41.45315 41.45594 41.48844 41.49050 41.50123 41.50536 41.53889 41.53961 41.54544 41.54651 166.61072 166.63081</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">P P O O O O O O O O O O N N 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">1.341531 1.349650 -0.480490 -0.461588 -0.474798 -0.466281 -0.264511 -0.267266 -0.563965 -0.562841 -0.227780 -0.225434 -0.747287 -0.745193 0.091513 0.096130 -0.314427 -0.327518 -0.321195 -0.341316 -0.722174 -0.719273 -0.325889 -0.383050 -0.311617 -0.319284 0.263639 0.262006 -0.497192 -0.497344 0.198549 0.257761 0.264395 0.202756 0.200607 0.258520 0.264264 0.222706 0.222334 0.241615 0.248315 0.207035 0.242210 0.247638 0.187514 0.210417 0.200431 0.214184 0.234363 0.229655 0.231543 0.244037 0.332899 0.333618 0.256744 0.239177 0.237162 0.257009 0.238911 0.236874</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">P P O O O O O O O O O O N N 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="30">1.341531 1.349650 -0.480490 -0.461588 -0.474798 -0.466281 -0.264511 -0.267266 -0.563965 -0.562841 -0.227780 -0.225434 -0.414388 -0.411575 0.091513 0.096130 0.141883 0.139633 0.137932 0.145654 -0.009910 -0.022390 0.072043 0.031565 0.152401 0.156296 0.263639 0.262006 0.235891 0.235448</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">-6.90435716e-01 -2.25888896e+00 4.34291673e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98197984e+02 7.90055025e-01 2.73049594e+02 -5.47649951e+00 -8.74855466e-02 2.08404497e+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">-9.6388 -6.7457 -2.6290 -0.0015 -0.0014 -0.0012 2.8838 15.4067 17.0841</array>
                     </module>
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                        y3="2.558857"
                        z3="1.43238"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.437127"
                        y3="-2.646085"
                        z3="1.540856"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.354918"
                        y3="-1.788609"
                        z3="-0.019342"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.669848"
                        y3="-4.022606"
                        z3="-1.223976"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.815229"
                        y3="-4.830425"
                        z3="0.349324"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.682231"
                        y3="-3.069909"
                        z3="-0.674158"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.597357"
                        y3="-4.03959"
                        z3="0.816788"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.836318"
                        y3="-3.387954"
                        z3="0.896038"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.06277"
                        y3="-4.479147"
                        z3="-0.496198"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.997322"
                        y3="-1.882877"
                        z3="2.06949"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.579273"
                        y3="-2.449421"
                        z3="-1.945518"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.506397"
                        y3="1.771826"
                        z3="-0.638178"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.999135"
                        y3="3.494728"
                        z3="-0.76075"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.58732"
                        y3="2.836893"
                        z3="0.830336"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.66328"
                        y3="3.17806"
                        z3="-0.117179"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.563008"
                        y3="4.553629"
                        z3="0.253093"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.00533"
                        y3="4.190355"
                        z3="-1.47362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1261219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H30N2O10P2/c1-15(13(19)23-3)9-25-29(21,26-10-15)17-7-5-6-8-18-30(22)27-11-16(2,12-28-30)14(20)24-4/h17-18H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,29,30,23,24,25,26,17,18,19,20,27,28,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:13.3,14.3,19.1,20.1,21.1,22.1,29.4,30.4/rA:60P4P4OOOOOOO1O1O1O1NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;;;s1;s2;;;s3s15;s4s15;s5s16;s6s16;s15;s16;;s23;s13s23;s14s24;s7s11s15;s8s12s16;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s13;s14;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
