<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166303</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.4923"
                        y3="1.1952"
                        z3="-2.8676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.3891"
                        y3="-1.8644"
                        z3="-0.3410"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.0298"
                        y3="-4.1299"
                        z3="-0.6147"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.1736"
                        y3="-0.5698"
                        z3="1.1309"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.3440"
                        y3="0.4885"
                        z3="-0.7848"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.9968"
                        y3="0.5825"
                        z3="-0.5748"/>
                  <atom elementType="N" id="a7" x3="1.5575" y3="0.7852" z3="0.0430"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.0725"
                        y3="-0.2325"
                        z3="-0.4756"/>
                  <atom elementType="N"
                        id="a9"
                        x3="7.6545"
                        y3="-0.0590"
                        z3="0.1093"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.6541"
                        y3="-1.8829"
                        z3="2.6462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.8882"
                        y3="1.1917"
                        z3="0.3827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.1343"
                        y3="2.6577"
                        z3="0.0366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5740"
                        y3="-0.0902"
                        z3="-1.7402"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6048"
                        y3="0.6354"
                        z3="-0.4151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.0389"
                        y3="3.3601"
                        z3="1.0524"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6192"
                        y3="-1.5904"
                        z3="-1.5049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0531"
                        y3="1.2872"
                        z3="0.6877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7715"
                        y3="0.0359"
                        z3="-1.3596"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.6681"
                        y3="1.3394"
                        z3="0.8462"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.4247"
                        y3="2.7345"
                        z3="1.0877"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.1651"
                        y3="0.7401"
                        z3="-0.0984"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.3866"
                        y3="0.0883"
                        z3="-1.2014"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.1002"
                        y3="2.0432"
                        z3="2.0352"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.5146"
                        y3="-3.1845"
                        z3="-0.0078"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.4699"
                        y3="-0.1867"
                        z3="-0.3336"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.3459"
                        y3="-3.3204"
                        z3="1.2318"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.0694"
                        y3="-0.7479"
                        z3="0.7939"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.2569"
                        y3="0.4168"
                        z3="-1.3144"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.4559"
                        y3="-0.7056"
                        z3="0.9408"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.2429"
                        y3="-0.1020"
                        z3="-0.0400"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.6435"
                        y3="0.4593"
                        z3="-1.1675"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.2877"
                        y3="-1.3748"
                        z3="1.8171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5631"
                        y3="1.0600"
                        z3="1.4207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8476"
                        y3="0.6614"
                        z3="0.3460"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.5754"
                        y3="2.7366"
                        z3="-0.9653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1828"
                        y3="3.2010"
                        z3="-0.0069"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.0648"
                        y3="0.1700"
                        z3="-2.6745"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6045"
                        y3="0.2646"
                        z3="-1.8766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.1299"
                        y3="4.4162"
                        z3="0.7735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5893"
                        y3="3.3261"
                        z3="2.0511"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0921"
                        y3="-2.0720"
                        z3="-2.3690"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.6184"
                        y3="-2.0154"
                        z3="-1.3788"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.6609"
                        y3="1.7801"
                        z3="1.4386"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.1322"
                        y3="-0.4779"
                        z3="-2.2435"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.8602"
                        y3="2.6729"
                        z3="0.0853"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.0911"
                        y3="3.3448"
                        z3="1.7063"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.4077"
                        y3="1.7320"
                        z3="1.5248"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.2237"
                        y3="-0.3716"
                        z3="-1.9748"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.5028"
                        y3="1.3528"
                        z3="2.6343"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.5253"
                        y3="2.8837"
                        z3="1.7167"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.8818"
                        y3="2.4453"
                        z3="2.6888"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.8630"
                        y3="-2.7964"
                        z3="2.0604"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.4367"
                        y3="-4.3785"
                        z3="1.4939"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.3462"
                        y3="-2.9183"
                        z3="1.0526"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.9049"
                        y3="-1.1491"
                        z3="1.8276"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.2422"
                        y3="0.9341"
                        z3="-1.9420"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 Br 1 N 5 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.17049999999966</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/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/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-30019.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=000166303.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166303</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">79 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 23 24 25 25 26 26 26 27 27 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">28 16 24 24 9 9 11 13 14 8 21 25 30 32 12 33 34 15 35 36 16 37 38 17 18 20 39 40 41 42 19 43 22 44 21 23 45 46 47 22 48 49 50 51 26 27 28 52 53 54 29 32 31 30 55 31 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8981 1.4221 1.3673 1.2236 1.2546 1.2548 1.4431 1.4642 1.4021 1.253 1.4003 1.4053 1.4201 1.1606 1.5263 1.0957 1.0968 1.5309 1.0975 1.0965 1.5192 1.0954 1.0984 1.3948 1.3949 1.5209 1.0961 1.0958 1.0965 1.0946 1.395 1.0845 1.3949 1.0841 1.3949 1.4938 1.0947 1.0951 1.0938 1.3949 1.0873 1.0951 1.095 1.0953 1.4987 1.3948 1.3948 1.0929 1.0939 1.0929 1.3949 1.4321 1.395 1.3949 1.0884 1.3948 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 11 11 13 8 7 4 4 5 6 6 6 12 12 33 11 11 11 15 15 35 6 6 6 16 16 37 6 6 17 12 12 12 20 20 39 2 2 2 13 13 41 14 14 19 14 14 22 17 17 21 15 15 15 45 45 46 7 7 19 18 18 21 19 19 19 49 49 50 2 2 3 8 8 27 24 24 24 52 52 53 25 25 29 1 1 25 27 27 30 9 9 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 6 6 6 7 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">24 13 14 14 21 25 5 30 30 12 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 18 18 20 39 40 39 40 40 13 41 42 41 42 42 19 43 43 22 44 44 21 23 23 45 46 47 46 47 47 19 22 22 21 48 48 49 50 51 50 51 51 3 26 26 27 28 28 52 53 54 53 54 54 29 32 32 25 31 31 30 55 55 29 31 31 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">115.7952 118.5909 121.4489 119.9573 109.9231 109.9021 122.0385 118.9829 118.9786 110.7701 113.2386 108.3007 112.2176 108.4072 103.481 112.6761 109.9289 110.1806 109.5882 108.164 106.0756 110.0072 112.7365 108.6803 112.3647 108.0774 104.6834 120.025 119.9816 119.9933 111.4135 108.8025 110.37 109.062 109.8737 107.2098 109.4583 109.0782 109.0194 108.9355 111.9659 108.3359 120.002 122.5574 117.434 120.0104 123.8454 116.1415 120.0016 119.0448 120.9536 111.3708 109.7767 111.8469 107.8508 108.6963 107.1284 120.7803 119.2205 119.999 119.9936 117.4347 122.5551 110.3497 110.3202 112.1247 109.1775 107.3324 107.4206 126.0685 109.8785 124.053 119.7311 120.2708 119.998 109.7878 109.3867 109.7979 108.591 110.6307 108.6152 120.0088 121.2682 118.723 121.7043 118.2982 119.9974 119.9923 118.9128 121.095 120.0001 119.9962 120.0037 119.9997 119.0319 120.9683</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9931</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0043</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">24 24 24 16 16 13 13 13 14 14 14 11 11 11 14 14 14 11 11 13 13 21 8 8 7 7 4 4 5 5 6 6 6 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 6 6 18 18 6 6 17 17 12 12 12 39 39 39 40 40 40 14 14 43 43 14 14 44 44 17 17 23 23 17 17 17 21 21 21 7 7 19 19 2 2 2 3 3 3 8 8 28 28 8 8 27 27 25 25 32 32 1 1 25 25 27 27 55 55 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">16 16 16 24 24 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 8 21 21 25 25 30 30 30 30 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">13 41 42 3 26 12 33 34 12 33 34 16 37 38 16 37 38 17 18 17 18 25 19 22 27 28 29 31 29 31 15 35 36 15 35 36 15 35 36 20 39 40 20 39 40 20 39 40 2 41 42 2 41 42 2 41 42 19 43 19 43 22 44 22 44 45 46 47 45 46 47 45 46 47 21 23 21 23 21 48 21 48 7 22 7 22 49 50 51 49 50 51 18 48 18 48 52 53 54 52 53 54 29 32 29 32 1 31 1 31 30 55 30 55 30 56 30 56 9 31 9 31 28 56 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">179.9996 60.8983 -57.2211 0.0078 179.9801 -91.9221 140.9949 26.8379 87.4599 -39.6231 -153.7801 -99.2055 134.5211 18.9392 81.4031 -44.8704 -160.4522 -0.0022 179.999 179.3715 -0.6274 179.9922 150.129 -29.9982 90.0044 -89.9948 0.0006 -179.9951 179.9871 -0.0087 -178.0921 59.362 -57.1936 -50.449 -172.9949 70.4495 63.2123 -59.3336 -175.8892 -62.6843 177.0436 59.6682 60.0527 -60.2194 -177.5949 175.2717 54.9996 -62.3758 58.4603 177.6497 -62.5493 -175.0567 -55.8672 63.9338 -60.056 59.1335 178.9345 179.9922 -0.9637 -0.009 179.0352 179.9925 0.6077 -0.0064 -179.3912 -52.1969 -171.5707 69.6559 67.9223 -51.4515 -170.2249 -174.8347 65.7914 -52.982 0.0194 179.9926 -179.0729 0.9003 0.0113 -178.5421 179.4421 0.8887 179.8573 -0.0145 -0.1154 -179.9872 120.5337 -118.7383 0.9434 -59.4933 61.2346 -179.0836 -179.8747 -1.3979 -0.0009 178.4759 -60.6417 -179.7058 61.1945 119.3313 0.2672 -118.8326 -179.9946 0.0326 0.0045 -179.9682 -0.0035 179.9867 179.9974 -0.0125 -0.0004 -179.9937 179.973 -0.0203 -179.9932 0.0037 0.0162 -179.9868 -179.9916 0.0042 0.0016 179.9974 179.9836 -0.0133 -0.0121 179.991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28680 NPrTT= 146259 LenC2= 20886 LenP2D= 62118.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 369 RedAO= T EigKep= 3.05D-04 NBF= 369</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369</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 15 out of a maximum of 291</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="162">0.00357 0.00419 0.00479 0.00501 0.00576 0.00773 0.00784 0.00855 0.01125 0.01170 0.01398 0.01418 0.01472 0.01659 0.01669 0.01803 0.01944 0.02016 0.02049 0.02125 0.02133 0.02147 0.02151 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02169 0.02199 0.02572 0.02790 0.03425 0.03533 0.04000 0.04087 0.04218 0.04833 0.04855 0.05379 0.05469 0.05488 0.05544 0.05621 0.05670 0.07144 0.07261 0.07417 0.07425 0.07666 0.08384 0.08518 0.08640 0.09579 0.09686 0.09710 0.11242 0.12234 0.12418 0.12965 0.13058 0.13579 0.15187 0.15887 0.15954 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16028 0.16061 0.16217 0.18307 0.20225 0.21663 0.21902 0.21951 0.21966 0.22118 0.22232 0.22583 0.23459 0.23590 0.24211 0.24625 0.24784 0.24920 0.24961 0.24998 0.24999 0.25000 0.25001 0.25032 0.25046 0.25283 0.25514 0.25664 0.25860 0.29467 0.29828 0.30348 0.30578 0.32534 0.32697 0.33430 0.33846 0.33918 0.34000 0.34013 0.34069 0.34076 0.34135 0.34167 0.34185 0.34207 0.34216 0.34250 0.34266 0.34294 0.34332 0.34359 0.34376 0.34484 0.34491 0.34983 0.35040 0.35225 0.35416 0.35504 0.36501 0.36974 0.39693 0.40136 0.40858 0.41339 0.42312 0.42573 0.42840 0.43106 0.44687 0.45572 0.45869 0.46266 0.46413 0.46497 0.46568 0.46576 0.47640 0.50695 0.51721 0.58245 0.76184 0.77756 0.81522 0.92899 1.24496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.98316991D-07.</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">0.00149623 0.00000203 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000194 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000137 0.000021 0.007300 0.001496</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">-6.788953e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 23 24 25 25 26 26 26 27 27 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">28 16 24 24 9 9 11 13 14 8 21 25 30 32 12 33 34 15 35 36 16 37 38 17 18 20 39 40 41 42 19 43 22 44 21 23 45 46 47 22 48 49 50 51 26 27 28 52 53 54 29 32 31 30 55 31 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.9512 1.4891 1.4089 1.2488 1.2939 1.294 1.4845 1.4771 1.388 1.3236 1.3966 1.3994 1.4745 1.1975 1.5497 1.1056 1.1021 1.5487 1.1091 1.1069 1.5346 1.1049 1.1042 1.4373 1.4436 1.546 1.1072 1.1094 1.106 1.1038 1.4018 1.0929 1.3893 1.0928 1.4421 1.5132 1.1066 1.1048 1.1054 1.4328 1.0946 1.1048 1.1046 1.1032 1.5113 1.4481 1.4325 1.1038 1.0991 1.1038 1.4133 1.4403 1.3979 1.407 1.0929 1.4152 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 11 11 13 8 7 4 4 5 6 6 6 12 12 33 11 11 11 15 15 35 6 6 6 16 16 37 6 6 17 12 12 12 20 20 39 2 2 2 13 13 41 14 14 19 14 14 22 17 17 21 15 15 15 45 45 46 7 7 19 18 18 21 19 19 19 49 49 50 2 2 3 8 8 27 24 24 24 52 52 53 25 25 29 1 1 25 27 27 30 9 9 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 6 6 6 7 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">24 13 14 14 21 25 5 30 30 12 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 18 18 20 39 40 39 40 40 13 41 42 41 42 42 19 43 43 22 44 44 21 23 23 45 46 47 46 47 47 19 22 22 21 48 48 49 50 51 50 51 51 3 26 26 27 28 28 52 53 54 53 54 54 29 32 32 25 31 31 30 55 55 29 31 31 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">115.4426 116.1867 122.1462 121.6566 115.945 115.3413 124.1136 117.9581 117.9283 113.1419 109.425 106.9552 110.1676 110.4977 106.3874 112.8795 109.1397 109.0534 109.4368 109.5601 106.5734 114.3299 110.2401 108.0556 108.7161 108.5276 106.6837 121.3023 121.1235 117.5741 114.2118 108.3121 109.3505 109.001 109.528 106.1179 106.7842 108.9578 108.9385 111.0241 112.5053 108.5525 122.537 119.876 117.5843 120.5747 120.7789 118.6423 118.7135 120.6301 120.6563 110.9163 110.8569 112.0653 107.6628 107.8327 107.3134 116.7219 123.9837 119.293 121.3068 120.8359 117.8567 111.2287 110.9595 111.1323 105.6798 108.8778 108.7796 122.2793 110.5391 127.1816 124.8739 117.7615 117.1835 110.2043 109.552 110.3337 109.6169 107.4353 109.6697 120.6071 122.2867 117.0844 119.2597 118.1812 122.5418 119.4166 120.9962 119.587 119.2608 118.8863 121.8529 118.3941 122.1305 119.4752</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">186.6657</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">24 24 24 16 16 13 13 13 14 14 14 11 11 11 14 14 14 11 11 13 13 21 8 8 7 7 4 4 5 5 6 6 6 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 6 6 18 18 6 6 17 17 12 12 12 39 39 39 40 40 40 14 14 43 43 14 14 44 44 17 17 23 23 17 17 17 21 21 21 7 7 19 19 2 2 2 3 3 3 8 8 28 28 8 8 27 27 25 25 32 32 1 1 25 25 27 27 55 55 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">16 16 16 24 24 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 8 21 21 25 25 30 30 30 30 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">13 41 42 3 26 12 33 34 12 33 34 16 37 38 16 37 38 17 18 17 18 25 19 22 27 28 29 31 29 31 15 35 36 15 35 36 15 35 36 20 39 40 20 39 40 20 39 40 2 41 42 2 41 42 2 41 42 19 43 19 43 22 44 22 44 45 46 47 45 46 47 45 46 47 21 23 21 23 21 48 21 48 7 22 7 22 49 50 51 49 50 51 18 48 18 48 52 53 54 52 53 54 29 32 29 32 1 31 1 31 30 55 30 55 30 56 30 56 9 31 9 31 28 56 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">177.5479 57.5596 -60.7047 -0.7562 179.3009 -93.3015 143.4488 28.5973 85.5388 -37.7109 -152.5624 -95.7357 141.4412 25.2077 85.4178 -37.4052 -153.6388 -3.1472 176.7151 175.6302 -4.5074 -171.8186 -178.5544 1.8825 25.5957 -159.4483 -0.046 179.9795 180.0006 0.0261 -177.3084 60.7691 -55.29 -54.4696 -176.3921 67.5488 62.8001 -59.1224 -175.1815 -64.3132 174.0289 58.805 57.4419 -64.216 -179.4399 173.9539 52.296 -62.928 68.6929 -172.6575 -50.7731 -167.6613 -49.0117 72.8727 -51.9889 66.6607 -171.4549 179.6652 -0.9528 -0.2018 179.1801 -179.738 -0.4812 0.1293 179.386 -55.9229 -175.4746 64.6526 65.355 -54.1968 -174.0695 -178.9449 61.5034 -58.3693 0.0196 -179.8911 -179.3757 0.7135 0.1231 179.8601 -179.1493 0.5877 -179.3501 0.2345 0.5606 -179.8548 120.2612 -122.3983 -1.2236 -59.6478 57.6927 178.8674 179.2434 -0.5012 -0.3092 179.9462 -59.7178 179.5965 58.7634 120.3428 -0.3429 -121.176 174.3825 -3.8701 -0.6 -178.8526 6.3121 -175.2269 -178.339 0.1221 0.5365 -179.2771 178.8774 -0.9363 178.8854 -0.9593 0.4086 -179.4362 -179.9557 0.018 -0.1394 179.8343 179.4875 -0.6635 -0.4863</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.4923"
                                 y3="1.1952"
                                 z3="-2.8676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.3891"
                                 y3="-1.8644"
                                 z3="-0.3410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.0298"
                                 y3="-4.1299"
                                 z3="-0.6147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.1736"
                                 y3="-0.5698"
                                 z3="1.1309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.3440"
                                 y3="0.4885"
                                 z3="-0.7848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.9968"
                                 y3="0.5825"
                                 z3="-0.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.5575" y3="0.7852" z3="0.0430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.0725"
                                 y3="-0.2325"
                                 z3="-0.4756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.6545"
                                 y3="-0.0590"
                                 z3="0.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.6541"
                                 y3="-1.8829"
                                 z3="2.6462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.8882"
                                 y3="1.1917"
                                 z3="0.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.1343"
                                 y3="2.6577"
                                 z3="0.0366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.5740"
                                 y3="-0.0902"
                                 z3="-1.7402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6048"
                                 y3="0.6354"
                                 z3="-0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.0389"
                                 y3="3.3601"
                                 z3="1.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6192"
                                 y3="-1.5904"
                                 z3="-1.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0531"
                                 y3="1.2872"
                                 z3="0.6877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.7715"
                                 y3="0.0359"
                                 z3="-1.3596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.6681"
                                 y3="1.3394"
                                 z3="0.8462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.4247"
                                 y3="2.7345"
                                 z3="1.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.1651"
                                 y3="0.7401"
                                 z3="-0.0984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.3866"
                                 y3="0.0883"
                                 z3="-1.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.1002"
                                 y3="2.0432"
                                 z3="2.0352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.5146"
                                 y3="-3.1845"
                                 z3="-0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.4699"
                                 y3="-0.1867"
                                 z3="-0.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.3459"
                                 y3="-3.3204"
                                 z3="1.2318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.0694"
                                 y3="-0.7479"
                                 z3="0.7939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.2569"
                                 y3="0.4168"
                                 z3="-1.3144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.4559"
                                 y3="-0.7056"
                                 z3="0.9408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.2429"
                                 y3="-0.1020"
                                 z3="-0.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.6435"
                                 y3="0.4593"
                                 z3="-1.1675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.2877"
                                 y3="-1.3748"
                                 z3="1.8171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5631"
                                 y3="1.0600"
                                 z3="1.4207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.8476"
                                 y3="0.6614"
                                 z3="0.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.5754"
                                 y3="2.7366"
                                 z3="-0.9653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1828"
                                 y3="3.2010"
                                 z3="-0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.0648"
                                 y3="0.1700"
                                 z3="-2.6745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6045"
                                 y3="0.2646"
                                 z3="-1.8766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.1299"
                                 y3="4.4162"
                                 z3="0.7735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5893"
                                 y3="3.3261"
                                 z3="2.0511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0921"
                                 y3="-2.0720"
                                 z3="-2.3690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.6184"
                                 y3="-2.0154"
                                 z3="-1.3788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.6609"
                                 y3="1.7801"
                                 z3="1.4386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.1322"
                                 y3="-0.4779"
                                 z3="-2.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.8602"
                                 y3="2.6729"
                                 z3="0.0853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.0911"
                                 y3="3.3448"
                                 z3="1.7063">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.4077"
                                 y3="1.7320"
                                 z3="1.5248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.2237"
                                 y3="-0.3716"
                                 z3="-1.9748">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.5028"
                                 y3="1.3528"
                                 z3="2.6343">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.5253"
                                 y3="2.8837"
                                 z3="1.7167">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.8818"
                                 y3="2.4453"
                                 z3="2.6888">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.8630"
                                 y3="-2.7964"
                                 z3="2.0604">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.4367"
                                 y3="-4.3785"
                                 z3="1.4939">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.3462"
                                 y3="-2.9183"
                                 z3="1.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.9049"
                                 y3="-1.1491"
                                 z3="1.8276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.2422"
                                 y3="0.9341"
                                 z3="-1.9420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 Br 1 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.17049999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2049154 0.0420231 0.0405128</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.06494 -14.05767 -14.04052 -14.02742 -10.04026 -9.99229 -9.98866 -9.98536 -9.97969 -9.96915 -9.96250 -9.95999 -9.95987 -9.95796 -9.95782 -9.93988 -9.92918 -9.92819 -9.91553 -9.91119 -9.91040 -9.90782 -9.90303 -9.90292 -9.89152 -9.89139 -1.15293 -1.04731 -1.00996 -0.98211 -0.96577 -0.89879 -0.87245 -0.85873 -0.81592 -0.80188 -0.78520 -0.75229 -0.74762 -0.72963 -0.72164 -0.71881 -0.69625 -0.68502 -0.65771 -0.64322 -0.63251 -0.62083 -0.61271 -0.58714 -0.56967 -0.56145 -0.54670 -0.53267 -0.52421 -0.51086 -0.49960 -0.49940 -0.49506 -0.48649 -0.48398 -0.47674 -0.46069 -0.45528 -0.44311 -0.43519 -0.43392 -0.42963 -0.42503 -0.42115 -0.41631 -0.40987 -0.40626 -0.40254 -0.39528 -0.38953 -0.38463 -0.37971 -0.37741 -0.37581 -0.36940 -0.36782 -0.36252 -0.35953 -0.34871 -0.34749 -0.34583 -0.34090 -0.33397 -0.32924 -0.32270 -0.32073 -0.31835 -0.31344 -0.30845 -0.30549 -0.30430 -0.29821 -0.27935 -0.27661 -0.27612 -0.26977 -0.26796 -0.26170 -0.25042 -0.24204 -0.24037 -0.23596 -0.20582 -0.18520</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.14162 -0.11468 -0.09949 -0.05924 -0.05792 -0.04933 -0.04568 -0.01478 -0.01243 0.01886 0.03463 0.04187 0.04389 0.04550 0.06112 0.06914 0.07041 0.07143 0.08167 0.08664 0.09327 0.09398 0.09903 0.10114 0.10245 0.11277 0.11543 0.11820 0.12471 0.12831 0.13220 0.13395 0.14037 0.14248 0.14725 0.14990 0.15628 0.15741 0.15903 0.16275 0.16463 0.16897 0.17546 0.17828 0.18062 0.18333 0.18501 0.18948 0.19179 0.19530 0.19634 0.20571 0.20767 0.21538 0.22135 0.22340 0.22376 0.22872 0.23029 0.23427 0.24174 0.24633 0.24810 0.25257 0.25601 0.26187 0.26502 0.26804 0.27264 0.27282 0.27643 0.28437 0.28671 0.29084 0.29509 0.30146 0.30252 0.30569 0.31068 0.31517 0.32111 0.32329 0.33738 0.33763 0.34148 0.34526 0.34987 0.35196 0.35724 0.36031 0.36279 0.36880 0.36909 0.37235 0.38018 0.38260 0.38386 0.38703 0.39176 0.39256 0.39394 0.39559 0.40515 0.40793 0.41372 0.42074 0.42415 0.42806 0.43045 0.44227 0.44321 0.45125 0.45460 0.46274 0.47066 0.47401 0.47876 0.48343 0.49199 0.50239 0.51007 0.51825 0.52181 0.52711 0.52890 0.53922 0.54382 0.54813 0.55349 0.56015 0.56518 0.57401 0.57927 0.59279 0.59544 0.60996 0.61453 0.61582 0.62694 0.63464 0.64512 0.65516 0.66137 0.66873 0.66983 0.67565 0.68264 0.68868 0.69567 0.70431 0.72071 0.73230 0.73511 0.74956 0.76761 0.78590 0.79171 0.80748 0.81645 0.82384 0.83078 0.84696 0.85438 0.86880 0.87272 0.87724 0.89216 0.90195 0.91500 0.92268 0.92895 0.93172 0.93977 0.95354 0.96040 0.96969 0.98418 0.99884 1.01125 1.02792 1.03346 1.04322 1.04768 1.05621 1.05866 1.06413 1.07667 1.07866 1.08415 1.08715 1.09911 1.11460 1.11771 1.11855 1.13196 1.13810 1.14564 1.14825 1.16880 1.17920 1.19343 1.21242 1.24678 1.24772 1.27522 1.29485 1.30880 1.31545 1.33343 1.35211 1.35948 1.38234 1.38817 1.45244 1.46931 1.50393 1.51734 1.56182 1.58718 1.62795 1.73012 1.78550 8.05690 22.24026 22.30136 22.37320 22.48374 22.49357 22.52005 22.54063 22.56352 22.57110 22.59775 22.60125 22.61144 22.61591 22.64048 22.64477 22.65848 22.67193 22.68089 22.68740 22.75110 22.77871 22.82494 31.34091 31.46415 31.48844 31.54538 31.57285 41.45894 41.49706 41.51126 41.57848</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="369">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</array>
                     <array dataType="xsd:string"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.697646"
                                 y3="-0.007633"
                                 z3="1.045947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.552047"
                                 y3="-0.150964"
                                 z3="-0.062689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.063662"
                                 y3="-0.12221"
                                 z3="-1.390665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.480218"
                                 y3="0.28666"
                                 z3="2.006034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.477854"
                                 y3="0.871654"
                                 z3="1.504213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.827993"
                                 y3="0.467864"
                                 z3="0.437205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.661848"
                                 y3="2.7128"
                                 z3="-0.690883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.22565"
                                 y3="3.11265"
                                 z3="0.275115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.025439"
                                 y3="0.124671"
                                 z3="-2.621174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.602027"
                                 y3="0.34039"
                                 z3="-1.841291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.16363"
                                 y3="4.243205"
                                 z3="1.253767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.611168"
                                 y3="3.004598"
                                 z3="2.39366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.128841"
                                 y3="-2.054817"
                                 z3="-2.584965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.837082"
                                 y3="-2.151943"
                                 z3="-1.343808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.612262"
                                 y3="1.731068"
                                 z3="1.47125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.122099"
                                 y3="-0.579812"
                                 z3="-2.223622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.018179"
                                 y3="2.668174"
                                 z3="0.454265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.145138"
                                 y3="3.06668"
                                 z3="2.189844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.516835"
                                 y3="1.477644"
                                 z3="1.690017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.332299"
                                 y3="-0.43085"
                                 z3="-1.947998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.623153"
                                 y3="1.372518"
                                 z3="2.684019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.673818"
                                 y3="2.861685"
                                 z3="1.745951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.789798"
                                 y3="2.481049"
                                 z3="2.712646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.775987"
                                 y3="-2.981043"
                                 z3="1.661465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.425445"
                                 y3="-4.449397"
                                 z3="0.847159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.07717"
                                 y3="-2.816182"
                                 z3="0.458743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.114279"
                                 y3="-0.03827"
                                 z3="2.055803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.763254"
                                 y3="-0.226852"
                                 z3="-2.223006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 Br 1 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.17049999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1956286 0.0380966 0.0360811</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= 338 341 341 341 341 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28680 NPrTT= 146259 LenC2= 20308 LenP2D= 60271.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 369 RedAO= T EigKep= 3.48D-04 NBF= 369</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369</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= 335 335 337 337 338 MxSgAt= 56 MxSgA2= 56.</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">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">-1438.06944145564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.13311729906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063675843416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.42088769953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.712229599525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.48377643154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.062888732013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.44272503745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041051394091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.54860765896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105882621503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.70639103195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157783372993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.74055076785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034159735901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75006042617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009509658323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75306391661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003003490434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75452156454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001457647935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75462785334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106288795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465302868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025175344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465394722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000918541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465548181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001534585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465653716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001055355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465751700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000979840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465760629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465761945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465762036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465762001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75465762011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</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">-1438.75465762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.425491292330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.242247186781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.431563615355e+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=      431573 IEndB=      431573 NGot=   939524096 MDV=   939245694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939245694 LenY=   939109092</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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.19928146e+00 1.53184545e+00 -7.39950632e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">35 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009261920 0.007028383 -0.014117745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012373604 0.016523079 0.013637404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020528773 -0.023961923 -0.028096309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013799766 -0.022861006 0.044265033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021345451 0.023966544 -0.040510698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022272355 -0.004231814 -0.007494262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042896816 0.042492318 0.036144914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043657024 -0.045929576 -0.022226879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541756 0.000291068 0.000066223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040450075 -0.033219928 0.054438654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017597686 0.001747275 -0.001942294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004769355 0.011778753 0.008838121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010059313 0.002414214 0.013351930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048386138 -0.002086687 -0.003955907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524581 -0.000327324 -0.007037261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014886918 0.000343762 -0.033532153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015623595 0.007468785 0.012765197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027447762 -0.010126832 -0.016868930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011176231 0.017081051 0.014937705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007541664 0.002782229 0.007304070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029997 0.004437245 -0.007633082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023480904 -0.009667464 -0.016785956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002297316 0.002725393 0.006203220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021385410 -0.000615952 0.032383023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005377771 -0.001763044 -0.015966675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720410 -0.006034753 0.003420793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005677323 -0.008930006 0.013075246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017790912 -0.003256488 0.002882598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008733243 -0.007673534 0.013901339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028188360 -0.002731530 0.000008860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028301 0.008053578 -0.016136252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033693181 0.031670831 -0.050943589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007323007 0.000820721 0.004441579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003363245 -0.004242753 -0.001872706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400200 -0.001111174 -0.006184642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008067806 0.000940641 -0.001453924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006644064 -0.002289316 -0.003666981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004785512 0.002723652 0.001623225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377309 0.007194994 -0.000483321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080290 0.000496100 0.006928090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719478 -0.006052496 -0.006821115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006167981 -0.002137972 -0.001067435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004069834 0.000759081 0.002296678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005937716 -0.000547040 -0.003310303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966549 -0.000841488 -0.006566157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006538822 0.002185500 0.003414255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173220 -0.006914947 0.001885061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007207534 -0.000396603 0.000709376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006634302 -0.000641792 0.003646055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007280864 0.003026383 0.000459898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005010963 0.001180111 0.001965983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847656 0.005850510 0.005598289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034714 -0.003977170 0.000438509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005650566 0.005439882 0.002543729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531018 0.000044559 0.001283954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005412727 0.001103970 -0.000184437</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054438654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015756625</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">-1438.81183855167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81212963315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291081477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210553416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024098987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213323940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027705236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213417258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000933183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213443781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213454117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213455369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213455571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213455592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213455591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81213455590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1438.81213456</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.423146718254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.093162543131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.358636858714e+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=      431573 IEndB=      431573 NGot=   939524096 MDV=   939245694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939245694 LenY=   939109092</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="369">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="369">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="369">-18.829198 -18.796459 -18.796343 -18.783206 -14.208071 -14.067584 -14.056190 -14.046502 -14.016901 -10.052526 -9.986973 -9.986766 -9.985606 -9.983451 -9.982646 -9.976137 -9.974181 -9.957801 -9.956302 -9.951570 -9.950172 -9.947715 -9.943257 -9.931433 -9.929934 -9.928270 -9.923765 -9.920523 -9.917493 -9.903823 -9.892270 -1.104960 -1.029903 -0.956245 -0.953747 -0.949786 -0.909410 -0.846533 -0.833223 -0.806344 -0.780334 -0.764978 -0.752997 -0.741848 -0.726133 -0.719562 -0.706261 -0.700180 -0.684914 -0.659790 -0.637181 -0.625980 -0.618058 -0.616454 -0.585997 -0.564834 -0.549318 -0.546615 -0.538647 -0.528391 -0.508125 -0.494434 -0.487223 -0.483919 -0.470652 -0.468874 -0.466258 -0.464784 -0.451379 -0.438974 -0.434297 -0.432565 -0.428471 -0.418527 -0.414891 -0.413073 -0.407427 -0.403723 -0.399589 -0.397020 -0.391049 -0.385471 -0.384317 -0.383031 -0.378235 -0.371287 -0.366360 -0.360024 -0.354419 -0.352669 -0.347467 -0.341585 -0.338794 -0.332387 -0.330324 -0.329974 -0.319874 -0.313439 -0.311197 -0.309081 -0.305870 -0.299876 -0.293234 -0.281888 -0.280573 -0.264707 -0.262650 -0.253881 -0.252753 -0.249275 -0.243468 -0.239891 -0.235402 -0.199282 -0.191098 -0.146778 -0.119648 -0.090410 -0.067666 -0.060150 -0.056687 -0.044739 -0.022420 -0.008998 0.018402 0.019920 0.040042 0.046664 0.049350 0.051283 0.053030 0.057813 0.067424 0.069598 0.075513 0.085482 0.085984 0.088143 0.093595 0.095280 0.098691 0.100854 0.112674 0.113609 0.114614 0.119836 0.125784 0.131274 0.132828 0.139844 0.141428 0.146736 0.148763 0.150677 0.152067 0.155874 0.157377 0.158914 0.162922 0.168492 0.168701 0.171590 0.173889 0.176504 0.184470 0.190059 0.193588 0.200628 0.201948 0.206683 0.209519 0.215627 0.220029 0.225684 0.230235 0.234344 0.238654 0.242529 0.248717 0.251018 0.253227 0.257170 0.257959 0.262491 0.264457 0.266640 0.273725 0.273983 0.277002 0.284645 0.288833 0.294010 0.307074 0.309732 0.313427 0.317762 0.321834 0.324080 0.328720 0.332163 0.336945 0.340954 0.342898 0.347286 0.354333 0.355460 0.357956 0.362291 0.367242 0.370440 0.374877 0.377883 0.379512 0.382474 0.384139 0.390982 0.391748 0.400566 0.402086 0.405781 0.410547 0.418589 0.420208 0.423537 0.425147 0.436165 0.439040 0.447717 0.452843 0.453510 0.463097 0.465591 0.471685 0.481850 0.485820 0.493839 0.500455 0.502931 0.507386 0.509135 0.526487 0.530570 0.533258 0.541282 0.544886 0.552021 0.565363 0.572112 0.580810 0.595063 0.596344 0.603262 0.612536 0.614114 0.627633 0.634279 0.645821 0.654816 0.661220 0.671125 0.674987 0.681642 0.693657 0.694954 0.696340 0.713653 0.719116 0.739303 0.744227 0.758753 0.778048 0.790169 0.795961 0.806108 0.822784 0.829303 0.842595 0.852149 0.855672 0.856719 0.869403 0.887060 0.900855 0.917328 0.920517 0.922577 0.929221 0.943663 0.945820 0.958878 0.968768 0.981016 0.998647 1.004867 1.024845 1.030851 1.034569 1.041126 1.044074 1.053386 1.057180 1.066081 1.072382 1.079975 1.084991 1.093764 1.098476 1.109661 1.112802 1.120548 1.129288 1.144875 1.151303 1.169056 1.171716 1.191379 1.220433 1.235415 1.256848 1.263437 1.283230 1.304267 1.314430 1.333211 1.357560 1.371333 1.383209 1.392997 1.446962 1.464985 1.482206 1.528506 1.558943 1.586400 1.614019 1.687487 1.756153 7.821928 22.238130 22.285902 22.349301 22.463156 22.476450 22.517165 22.540401 22.547603 22.553314 22.572015 22.581822 22.593853 22.620975 22.623957 22.641603 22.645751 22.649008 22.652621 22.691668 22.732955 22.752533 22.781131 31.346955 31.475920 31.500479 31.527951 31.585712 41.453056 41.475439 41.496285 41.561461</array>
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                  </module>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T12:25:10.000+02:00</scalar>
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        z3="-0.5756641"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.62169668"
                        y3="-4.17080237"
                        z3="-1.05221186"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.42460201"
                        y3="-0.36024574"
                        z3="1.38192806"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.75957637"
                        y3="-0.46629058"
                        z3="-0.87710026"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.97202694"
                        y3="0.4957744"
                        z3="-0.5256613"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.63459523"
                        y3="0.8005047"
                        z3="0.11336022"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.40262536"
                        y3="0.25142667"
                        z3="-0.81431306"/>
                  <atom elementType="N"
                        id="a9"
                        x3="7.9975688"
                        y3="-0.33715376"
                        z3="0.16075054"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.9178529"
                        y3="0.34800085"
                        z3="3.06145471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.89469934"
                        y3="1.05107135"
                        z3="0.4960865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.18468969"
                        y3="2.56052293"
                        z3="0.29871497"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.60497783"
                        y3="-0.11598771"
                        z3="-1.71179276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59238255"
                        y3="0.56670871"
                        z3="-0.39132198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.09445101"
                        y3="3.14863072"
                        z3="1.4054799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.77340471"
                        y3="-1.63875916"
                        z3="-1.62384316"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9842221"
                        y3="1.24529349"
                        z3="0.72025296"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.71572998"
                        y3="-0.04212659"
                        z3="-1.36336521"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.59451774"
                        y3="1.32679273"
                        z3="0.88508579"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.521056"
                        y3="2.55355594"
                        z3="1.43624676"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.25750131"
                        y3="0.70605169"
                        z3="-0.09904711"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.3363297"
                        y3="0.03118158"
                        z3="-1.21479008"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.00025521"
                        y3="2.05039384"
                        z3="2.07381356"/>
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                        id="a24"
                        x3="-6.13646807"
                        y3="-3.25204598"
                        z3="-0.38115575"/>
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                        id="a25"
                        x3="3.76633511"
                        y3="0.19379787"
                        z3="-0.50574931"/>
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                        id="a26"
                        x3="-7.16886263"
                        y3="-3.38899972"
                        z3="0.71405377"/>
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                        id="a27"
                        x3="4.31145211"
                        y3="0.17006018"
                        z3="0.83560763"/>
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                        id="a28"
                        x3="4.69012719"
                        y3="0.04395299"
                        z3="-1.59034154"/>
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                        id="a29"
                        x3="5.69764556"
                        y3="-0.00763282"
                        z3="1.04594694"/>
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                        id="a30"
                        x3="6.55204747"
                        y3="-0.15096362"
                        z3="-0.06268856"/>
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                        id="a31"
                        x3="6.06366165"
                        y3="-0.12220951"
                        z3="-1.39066544"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.48021822"
                        y3="0.28665953"
                        z3="2.00603402"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.47785447"
                        y3="0.8716545"
                        z3="1.50421345"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82799317"
                        y3="0.46786415"
                        z3="0.43720542"/>
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                        id="a35"
                        x3="-5.66184812"
                        y3="2.7128004"
                        z3="-0.6908825"/>
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                        id="a36"
                        x3="-4.22564971"
                        y3="3.11264964"
                        z3="0.27511505"/>
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                        x3="-4.02543895"
                        y3="0.12467065"
                        z3="-2.62117385"/>
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                        id="a38"
                        x3="-5.60202652"
                        y3="0.3403895"
                        z3="-1.84129138"/>
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                        id="a39"
                        x3="-6.1636301"
                        y3="4.24320506"
                        z3="1.25376668"/>
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                        id="a40"
                        x3="-5.61116806"
                        y3="3.00459798"
                        z3="2.39366039"/>
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                        id="a41"
                        x3="-5.12884068"
                        y3="-2.05481668"
                        z3="-2.58496523"/>
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                        id="a42"
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                        y3="-2.15194316"
                        z3="-1.34380837"/>
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                        id="a43"
                        x3="-2.61226241"
                        y3="1.73106789"
                        z3="1.47125018"/>
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                        x3="-2.12209948"
                        y3="-0.5798122"
                        z3="-2.22362164"/>
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                        id="a45"
                        x3="-8.01817894"
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                        z3="0.45426495"/>
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                        id="a46"
                        x3="-8.14513848"
                        y3="3.06667973"
                        z3="2.1898444"/>
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                        id="a47"
                        x3="-7.51683524"
                        y3="1.47764449"
                        z3="1.69001717"/>
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                        id="a48"
                        x3="0.33229877"
                        y3="-0.43084955"
                        z3="-1.94799808"/>
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                        id="a49"
                        x3="0.62315317"
                        y3="1.37251812"
                        z3="2.68401924"/>
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                        id="a50"
                        x3="0.67381803"
                        y3="2.86168548"
                        z3="1.74595089"/>
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                        id="a51"
                        x3="-0.78979833"
                        y3="2.48104916"
                        z3="2.71264586"/>
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                        id="a52"
                        x3="-6.77598698"
                        y3="-2.98104291"
                        z3="1.66146534"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.42544491"
                        y3="-4.44939718"
                        z3="0.84715855"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.07717037"
                        y3="-2.81618186"
                        z3="0.45874261"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.11427897"
                        y3="-0.03827037"
                        z3="2.05580311"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.76325407"
                        y3="-0.22685211"
                        z3="-2.22300623"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.17049999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166303</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24BrN5O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.02763"
                        y3="0.1159"
                        z3="-3.42418"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.79882"
                        y3="-1.89815"
                        z3="-0.57566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.6217"
                        y3="-4.1708"
                        z3="-1.05221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.4246"
                        y3="-0.36025"
                        z3="1.38193"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.75958"
                        y3="-0.46629"
                        z3="-0.8771"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.97203"
                        y3="0.49577"
                        z3="-0.52566"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.6346"
                        y3="0.80051"
                        z3="0.11336"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.40263"
                        y3="0.25143"
                        z3="-0.81431"/>
                  <atom elementType="N"
                        id="a9"
                        x3="7.99757"
                        y3="-0.33715"
                        z3="0.16075"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.91785"
                        y3="0.3480"
                        z3="3.06146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.8947"
                        y3="1.05107"
                        z3="0.49609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.18469"
                        y3="2.56052"
                        z3="0.29872"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.60498"
                        y3="-0.11599"
                        z3="-1.71179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59238"
                        y3="0.56671"
                        z3="-0.39132"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.09445"
                        y3="3.14863"
                        z3="1.40548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.77341"
                        y3="-1.63876"
                        z3="-1.62384"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.98422"
                        y3="1.24529"
                        z3="0.72025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.71573"
                        y3="-0.04213"
                        z3="-1.36337"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.59452"
                        y3="1.32679"
                        z3="0.88509"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.52106"
                        y3="2.55356"
                        z3="1.43625"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.2575"
                        y3="0.70605"
                        z3="-0.09905"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.33633"
                        y3="0.03118"
                        z3="-1.21479"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.00026"
                        y3="2.05039"
                        z3="2.07381"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.13647"
                        y3="-3.25205"
                        z3="-0.38116"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.76634"
                        y3="0.1938"
                        z3="-0.50575"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.16886"
                        y3="-3.3890"
                        z3="0.71405"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.31145"
                        y3="0.17006"
                        z3="0.83561"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.69013"
                        y3="0.04395"
                        z3="-1.59034"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.69765"
                        y3="-0.00763"
                        z3="1.04595"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.55205"
                        y3="-0.15096"
                        z3="-0.06269"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.06366"
                        y3="-0.12221"
                        z3="-1.39067"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.48022"
                        y3="0.28666"
                        z3="2.00603"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.47785"
                        y3="0.87165"
                        z3="1.50421"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82799"
                        y3="0.46786"
                        z3="0.43721"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.66185"
                        y3="2.7128"
                        z3="-0.69088"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22565"
                        y3="3.11265"
                        z3="0.27512"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.02544"
                        y3="0.12467"
                        z3="-2.62117"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.60203"
                        y3="0.34039"
                        z3="-1.84129"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.16363"
                        y3="4.2432"
                        z3="1.25377"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.61117"
                        y3="3.0046"
                        z3="2.39366"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.12884"
                        y3="-2.05482"
                        z3="-2.58497"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.83708"
                        y3="-2.15194"
                        z3="-1.34381"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.61226"
                        y3="1.73107"
                        z3="1.47125"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.1221"
                        y3="-0.57981"
                        z3="-2.22362"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.01818"
                        y3="2.66817"
                        z3="0.45427"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.14514"
                        y3="3.06668"
                        z3="2.18984"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.51684"
                        y3="1.47764"
                        z3="1.69002"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.3323"
                        y3="-0.43085"
                        z3="-1.9480"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.62315"
                        y3="1.37252"
                        z3="2.68402"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.67382"
                        y3="2.86169"
                        z3="1.74595"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.7898"
                        y3="2.48105"
                        z3="2.71265"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.77599"
                        y3="-2.98104"
                        z3="1.66147"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.42544"
                        y3="-4.4494"
                        z3="0.84716"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.07717"
                        y3="-2.81618"
                        z3="0.45874"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.11428"
                        y3="-0.03827"
                        z3="2.0558"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.76325"
                        y3="-0.22685"
                        z3="-2.22301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 Br 1 N 5 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.17049999999966</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/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/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-31094.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=000166303-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">000166303</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">79 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000235 0.000067 0.101413 0.023104</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">-3.361002e-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">2872.5668251063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">369</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">859</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">369</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24BrN5O4</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="Br"
                                 id="a1"
                                 x3="3.975014"
                                 y3="-2.14317"
                                 z3="-1.787017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.055456"
                                 y3="-1.658691"
                                 z3="1.020918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.890328"
                                 y3="-3.48759"
                                 z3="2.453155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.033217"
                                 y3="1.371242"
                                 z3="1.93302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.515412"
                                 y3="-0.402566"
                                 z3="0.573699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.190813"
                                 y3="0.001139"
                                 z3="-0.663898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.365766"
                                 y3="0.899188"
                                 z3="-0.160559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.183131"
                                 y3="-0.132819"
                                 z3="-0.297703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.688751"
                                 y3="0.441224"
                                 z3="1.102013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.441546"
                                 y3="2.896838"
                                 z3="2.162126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.168581"
                                 y3="1.102799"
                                 z3="-0.479611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.41606"
                                 y3="1.920136"
                                 z3="-1.772751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.755108"
                                 y3="-1.321664"
                                 z3="-1.000875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.822039"
                                 y3="0.202079"
                                 z3="-0.551754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.38597"
                                 y3="3.108212"
                                 z3="-1.557777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.957937"
                                 y3="-2.248388"
                                 z3="0.20535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.276252"
                                 y3="1.510555"
                                 z3="-0.315229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.8945"
                                 y3="-0.898252"
                                 z3="-0.665826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.899267"
                                 y3="1.741918"
                                 z3="-0.190849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.822528"
                                 y3="2.691248"
                                 z3="-1.167003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.004274"
                                 y3="0.623733"
                                 z3="-0.305086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.52687"
                                 y3="-0.684956"
                                 z3="-0.546306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.371613"
                                 y3="3.137716"
                                 z3="0.06045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.430964"
                                 y3="-2.401386"
                                 z3="2.157705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.521993"
                                 y3="0.116657"
                                 z3="0.023932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.536238"
                                 y3="-1.696823"
                                 z3="2.910061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.976266"
                                 y3="1.142167"
                                 z3="0.939858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.512763"
                                 y3="-0.769911"
                                 z3="-0.509508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.341798"
                                 y3="1.239975"
                                 z3="1.290724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.265064"
                                 y3="0.336691"
                                 z3="0.732803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.866594"
                                 y3="-0.67322"
                                 z3="-0.175034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.071499"
                                 y3="2.075997"
                                 z3="1.559375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.823102"
                                 y3="1.769073"
                                 z3="0.332172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.106827"
                                 y3="0.644233"
                                 z3="-0.127408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.823455"
                                 y3="1.24805"
                                 z3="-2.555376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.447243"
                                 y3="2.296816"
                                 z3="-2.153099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.111977"
                                 y3="-1.835015"
                                 z3="-1.738174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.732493"
                                 y3="-1.162443"
                                 z3="-1.489263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.424089"
                                 y3="3.69977"
                                 z3="-2.492925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.972214"
                                 y3="3.784799"
                                 z3="-0.78199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.256602"
                                 y3="-3.262593"
                                 z3="-0.119276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.052211"
                                 y3="-2.332283"
                                 z3="0.83073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.943432"
                                 y3="2.372529"
                                 z3="-0.235979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.252989"
                                 y3="-1.91655"
                                 z3="-0.835644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.251063"
                                 y3="1.999777"
                                 z3="-1.917191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.485411"
                                 y3="3.57308"
                                 z3="-1.106662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.855636"
                                 y3="2.186913"
                                 z3="-0.183868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.180072"
                                 y3="-1.516458"
                                 z3="-0.629803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.196884"
                                 y3="3.18616"
                                 z3="1.006478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.338056"
                                 y3="3.44012"
                                 z3="-0.730109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.193508"
                                 y3="3.872481"
                                 z3="0.09991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.199466"
                                 y3="-0.696863"
                                 z3="3.234149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.821216"
                                 y3="-2.292841"
                                 z3="3.788436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.414523"
                                 y3="-1.554396"
                                 z3="2.256871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.689781"
                                 y3="2.004005"
                                 z3="1.990365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.617806"
                                 y3="-1.347239"
                                 z3="-0.592825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 Br 1 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.17049999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,23,26,15,12,18,22,11,13,16,17,29,31,32,19,24,27,14,30,28,21,25,1,10,7,8,6,9,3,4,5,2/E:(30,31)/CRV:6.3,7.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.2,26.2,29.1,30.1,31.1/rA:56BrOO1O1O1NN2N2NN1CCCC3CCC3C3C3CC3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;;s6;s11;s6;s6;s12;s2s13;s14;s14;s17;s15;s7s19;s18s21;s19;s2s3;s8;s24;s25;s1s25;s27;s9s29;s28s30;s10s27;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s22;s23;s23;s23;s26;s26;s26;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1956286 0.0380966 0.0360811</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= 28680 NPrTT= 146259 LenC2= 20308 LenP2D= 60271.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 369 RedAO= T EigKep= 3.48D-04 NBF= 369</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 334 335 335 337 337 MxSgAt= 56 MxSgA2= 56.</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">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">-1438.15116505318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.22317950525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072014452062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.46309956690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.760079938344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.95438607844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.491286511538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.49674280871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.457643269734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.47922683115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.982484022445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.65522674402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.175999912874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.33352965635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.321697087672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.75284309464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419313438288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.79401672362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041173628979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.80142367405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007406950427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.80998021352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008556539478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81195902797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001978814445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81206598870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106960732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81209693844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030949741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81209851397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001575527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210286056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004346593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210365488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000794322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210412991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210426626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210428733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210429314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210429366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210429380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.81210429372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-1438.81210429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.423147119387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.093163028075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.358636979288e+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=      432181 IEndB=      432181 NGot=   939524096 MDV=   939245086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939245086 LenY=   939108484</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523163 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 570000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 0 Test12= 2.92D-14 1.00D-09 XBig12= 8.45D+03 7.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 169 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.92D-14 1.00D-09 XBig12= 1.98D+03 7.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.92D-14 1.00D-09 XBig12= 7.27D+00 2.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.92D-14 1.00D-09 XBig12= 7.97D-03 8.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.92D-14 1.00D-09 XBig12= 2.08D-06 1.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.92D-14 1.00D-09 XBig12= 3.13D-10 3.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.92D-14 1.00D-09 XBig12= 9.31D-14 2.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.92D-14 1.00D-09 XBig12= 2.93D-16 1.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 820 with 171 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 461.80 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">865.779 -11.710 294.235 59.819 51.187 225.395</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2166.259 -32.358 615.053 200.311 176.192 436.497</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">PT12752.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T13:18:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.82920 -18.79645 -18.79635 -18.78320 -14.20807 -14.06758 -14.05619 -14.04649 -14.01690 -10.05253 -9.98697 -9.98676 -9.98561 -9.98345 -9.98264 -9.97614 -9.97418 -9.95779 -9.95630 -9.95157 -9.95017 -9.94772 -9.94326 -9.93143 -9.92994 -9.92826 -9.92376 -9.92051 -9.91748 -9.90381 -9.89227 -1.10496 -1.02990 -0.95624 -0.95375 -0.94978 -0.90941 -0.84653 -0.83322 -0.80634 -0.78033 -0.76498 -0.75299 -0.74185 -0.72613 -0.71956 -0.70626 -0.70018 -0.68491 -0.65979 -0.63718 -0.62598 -0.61806 -0.61645 -0.58600 -0.56483 -0.54932 -0.54662 -0.53865 -0.52839 -0.50812 -0.49443 -0.48722 -0.48392 -0.47065 -0.46887 -0.46625 -0.46478 -0.45138 -0.43897 -0.43430 -0.43256 -0.42847 -0.41852 -0.41489 -0.41307 -0.40743 -0.40372 -0.39959 -0.39702 -0.39105 -0.38547 -0.38432 -0.38303 -0.37823 -0.37128 -0.36636 -0.36002 -0.35442 -0.35267 -0.34747 -0.34159 -0.33880 -0.33239 -0.33033 -0.32997 -0.31987 -0.31344 -0.31119 -0.30908 -0.30587 -0.29988 -0.29324 -0.28189 -0.28058 -0.26471 -0.26266 -0.25388 -0.25276 -0.24927 -0.24347 -0.23989 -0.23540 -0.19928 -0.19109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.14678 -0.11965 -0.09041 -0.06767 -0.06015 -0.05669 -0.04474 -0.02242 -0.00899 0.01839 0.01992 0.04008 0.04667 0.04938 0.05130 0.05304 0.05781 0.06743 0.06962 0.07553 0.08548 0.08599 0.08814 0.09359 0.09528 0.09870 0.10086 0.11267 0.11361 0.11461 0.11984 0.12580 0.13130 0.13284 0.13984 0.14144 0.14674 0.14877 0.15068 0.15207 0.15588 0.15738 0.15892 0.16293 0.16849 0.16872 0.17160 0.17389 0.17650 0.18447 0.19006 0.19357 0.20063 0.20195 0.20669 0.20951 0.21563 0.22000 0.22570 0.23021 0.23436 0.23865 0.24253 0.24871 0.25100 0.25319 0.25717 0.25796 0.26248 0.26443 0.26667 0.27372 0.27398 0.27701 0.28465 0.28885 0.29402 0.30707 0.30975 0.31345 0.31781 0.32184 0.32411 0.32872 0.33217 0.33694 0.34094 0.34292 0.34728 0.35434 0.35545 0.35795 0.36230 0.36724 0.37044 0.37486 0.37789 0.37952 0.38249 0.38417 0.39099 0.39176 0.40058 0.40207 0.40581 0.41055 0.41860 0.42019 0.42353 0.42514 0.43615 0.43904 0.44772 0.45287 0.45356 0.46309 0.46560 0.47168 0.48185 0.48585 0.49387 0.50047 0.50294 0.50737 0.50913 0.52651 0.53055 0.53327 0.54127 0.54489 0.55203 0.56537 0.57211 0.58084 0.59507 0.59634 0.60325 0.61253 0.61412 0.62763 0.63429 0.64583 0.65483 0.66121 0.67114 0.67499 0.68164 0.69364 0.69496 0.69634 0.71368 0.71913 0.73930 0.74425 0.75877 0.77805 0.79018 0.79592 0.80612 0.82282 0.82931 0.84261 0.85215 0.85567 0.85672 0.86942 0.88708 0.90085 0.91733 0.92051 0.92257 0.92923 0.94365 0.94580 0.95888 0.96877 0.98099 0.99866 1.00487 1.02486 1.03086 1.03458 1.04113 1.04408 1.05339 1.05724 1.06610 1.07239 1.07999 1.08499 1.09378 1.09848 1.10966 1.11278 1.12056 1.12931 1.14489 1.15130 1.16904 1.17173 1.19137 1.22043 1.23540 1.25687 1.26347 1.28321 1.30427 1.31443 1.33322 1.35759 1.37134 1.38320 1.39299 1.44693 1.46498 1.48219 1.52852 1.55896 1.58639 1.61400 1.68748 1.75615 7.82189 22.23813 22.28590 22.34930 22.46316 22.47646 22.51717 22.54040 22.54761 22.55332 22.57202 22.58183 22.59386 22.62098 22.62397 22.64160 22.64575 22.64901 22.65262 22.69167 22.73295 22.75253 22.78113 31.34696 31.47593 31.50048 31.52795 31.58572 41.45306 41.47544 41.49629 41.56146</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">Br O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.048965 -0.272919 -0.235381 -0.208528 -0.209494 -0.129077 -0.048772 -0.103419 0.015035 -0.043035 -0.451740 -0.363223 -0.479579 0.459672 -0.355095 -0.240367 -0.573185 -0.346479 0.415789 -0.691849 -0.053427 -0.291992 -0.806931 0.307048 0.228182 -0.753787 0.352913 -0.370601 -0.534395 0.425138 -0.359368 -0.189842 0.225565 0.272815 0.195265 0.236502 0.238141 0.250242 0.214958 0.196963 0.239040 0.260340 0.245483 0.233886 0.210868 0.225448 0.217358 0.281012 0.289980 0.242072 0.210154 0.249936 0.254041 0.248034 0.313362 0.308277</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.048965 -0.272919 -0.235381 -0.208528 -0.209494 -0.129077 -0.048772 -0.103419 0.015035 -0.043035 0.046641 0.068545 0.008804 0.459672 0.056826 0.259012 -0.327702 -0.112593 0.415789 -0.038175 -0.053427 -0.010980 -0.064724 0.307048 0.228182 -0.001776 0.352913 -0.370601 -0.221034 0.425138 -0.051091 -0.189842</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">-5.87952967e+00 -7.31738336e-02 -1.57217402e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.65778587e+02 -1.17096494e+01 2.94235482e+02 5.98189764e+01 5.11866909e+01 2.25395065e+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">-14.5895 -3.6751 -2.3610 -0.0003 0.0006 0.0008 5.6752 9.5556 12.4757</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
