<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.73995"
                        y3="-4.22308"
                        z3="-0.20439"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.13523"
                        y3="-1.46948"
                        z3="-0.28505"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.37988"
                        y3="0.85749"
                        z3="0.95571"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.07159"
                        y3="3.64171"
                        z3="-1.66808"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.50092"
                        y3="-2.26471"
                        z3="-0.40015"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.22839"
                        y3="-1.32658"
                        z3="-0.13357"/>
                  <atom elementType="N"
                        id="a7"
                        x3="6.00339"
                        y3="3.37131"
                        z3="0.38396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55138"
                        y3="-3.12207"
                        z3="0.19883"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10203"
                        y3="-1.38064"
                        z3="-1.42873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65891"
                        y3="-2.27002"
                        z3="0.84582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.18956"
                        y3="-0.49935"
                        z3="-0.7936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.67512"
                        y3="-3.02779"
                        z3="-0.88225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.68982"
                        y3="-3.30358"
                        z3="0.25558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.50164"
                        y3="-0.74467"
                        z3="0.13678"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30307"
                        y3="-2.0125"
                        z3="0.8098"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.18712"
                        y3="-0.96301"
                        z3="1.37114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.16278"
                        y3="0.04858"
                        z3="-0.84318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.46745"
                        y3="-0.42655"
                        z3="1.60069"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.4392"
                        y3="0.60293"
                        z3="-0.61207"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.10334"
                        y3="0.36337"
                        z3="0.61593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.82582"
                        y3="-0.26592"
                        z3="-0.05757"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.61425"
                        y3="0.2092"
                        z3="-1.13294"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.76932"
                        y3="0.46903"
                        z3="1.15117"/>
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                        id="a24"
                        x3="5.34401"
                        y3="1.40516"
                        z3="-1.01891"/>
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                        id="a25"
                        x3="4.50147"
                        y3="1.66864"
                        z3="1.2660"/>
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                        id="a26"
                        x3="5.29181"
                        y3="2.15003"
                        z3="0.19201"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-9.06653"
                        y3="1.67093"
                        z3="-0.04577"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.82449"
                        y3="4.04948"
                        z3="-0.5124"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.38157"
                        y3="5.36862"
                        z3="0.02023"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.10025"
                        y3="-3.7684"
                        z3="0.97382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.01436"
                        y3="-3.78683"
                        z3="-0.57342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.55371"
                        y3="-1.9688"
                        z3="-2.26646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.31037"
                        y3="-0.73254"
                        z3="-1.84713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23783"
                        y3="-1.73829"
                        z3="1.73311"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.45514"
                        y3="-2.94958"
                        z3="1.1972"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.64944"
                        y3="0.12593"
                        z3="-1.57473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.70836"
                        y3="0.18083"
                        z3="-0.05203"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.3964"
                        y3="-4.00701"
                        z3="-1.33564"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.18663"
                        y3="-2.43458"
                        z3="-1.66283"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.19145"
                        y3="-3.83797"
                        z3="1.08428"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.49852"
                        y3="-1.29958"
                        z3="1.07428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.94461"
                        y3="-2.22907"
                        z3="1.6862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.71864"
                        y3="-1.54123"
                        z3="2.1727"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.6930"
                        y3="0.21782"
                        z3="-1.81762"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.37205"
                        y3="-3.68817"
                        z3="-0.75305"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.98549"
                        y3="-0.59932"
                        z3="2.54942"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.90557"
                        y3="1.20144"
                        z3="-1.40089"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.64718"
                        y3="-0.37212"
                        z3="-2.05976"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.16735"
                        y3="0.12602"
                        z3="1.99692"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.95398"
                        y3="1.7743"
                        z3="-1.84524"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.45181"
                        y3="2.2331"
                        z3="2.20638"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.25529"
                        y3="1.09747"
                        z3="-0.97529"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-10.02538"
                        y3="1.95038"
                        z3="0.41591"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.49142"
                        y3="2.58657"
                        z3="-0.28992"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.88477"
                        y3="3.80627"
                        z3="1.30189"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.52852"
                        y3="5.36883"
                        z3="1.11538"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.69547"
                        y3="6.19635"
                        z3="-0.23911"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.34619"
                        y3="5.56643"
                        z3="-0.4715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
               </bondArray>
               <formula concise="C22H29N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.25309999999973</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/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/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-28839.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=000208439.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 27 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 45 15 21 20 27 28 8 9 12 10 11 14 26 28 55 10 30 31 11 32 33 34 35 36 37 13 38 39 15 40 16 17 41 42 18 43 19 44 20 46 20 47 22 23 24 48 25 49 26 50 26 51 52 53 54 29 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4696 0.9933 1.4785 1.4061 1.4104 1.4615 1.2502 1.4823 1.4835 1.4825 1.4743 1.4829 1.4258 1.4264 1.392 1.0227 1.5399 1.1054 1.1192 1.5371 1.1188 1.1054 1.1168 1.1042 1.1012 1.1154 1.5493 1.1145 1.1058 1.533 1.1048 1.4287 1.4236 1.107 1.1075 1.407 1.0938 1.4107 1.0949 1.4135 1.0947 1.4165 1.0945 1.4156 1.4158 1.4057 1.0945 1.4101 1.0933 1.4226 1.0914 1.4177 1.0979 1.1084 1.1003 1.1085 1.5278 1.105 1.106 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">13 15 20 8 8 9 10 10 11 26 26 28 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 5 5 5 13 13 38 1 1 1 12 12 15 6 6 16 2 2 2 13 13 41 14 14 18 14 14 19 16 16 20 17 17 20 3 3 18 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 7 7 24 3 3 3 52 52 53 4 4 7 28 28 28 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">45 21 27 9 12 12 11 14 14 28 55 55 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 38 39 38 39 39 12 15 40 15 40 40 16 17 17 13 41 42 41 42 42 18 43 43 19 44 44 20 46 46 20 47 47 18 19 19 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 24 25 25 52 53 54 53 54 54 7 29 29 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">106.8969 118.098 117.0738 109.7366 113.3194 113.7466 112.4606 118.6957 118.8355 128.6633 115.2814 116.0533 111.0652 109.4072 110.9694 108.8146 108.7251 107.7754 109.9895 111.6815 108.7624 108.9754 109.0842 108.2974 110.6584 111.6374 109.0681 109.0303 108.1683 108.1832 111.0819 109.8714 110.2718 109.1428 108.6088 107.7889 111.8603 112.7153 108.6852 107.828 108.1166 107.4487 110.4564 110.7468 104.7414 112.1844 109.9697 108.4592 121.9989 120.7718 117.1977 105.471 110.4531 109.3763 109.7553 110.678 110.9698 121.2832 120.5608 118.148 121.7635 119.9661 118.2471 120.5811 120.7867 118.6262 119.9872 118.8403 121.1648 115.7929 125.0274 119.1797 115.972 124.2531 119.7747 120.8707 118.8014 120.3279 119.3693 121.3029 119.3276 119.701 121.0982 119.2008 121.1082 118.9243 119.9675 122.9914 117.8325 119.176 111.5121 105.2631 111.5253 109.565 109.3311 109.5574 123.5704 122.1291 114.2836 113.2153 109.7708 108.6019 108.347 109.0387 107.7238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">45 45 45 21 21 21 15 15 27 27 20 20 20 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 28 28 55 55 26 26 55 55 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 1 1 1 12 12 12 40 40 40 6 6 17 17 6 6 16 16 14 14 43 43 14 14 44 44 16 16 46 46 17 17 47 47 2 2 23 23 2 2 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">13 13 13 15 15 15 21 21 20 20 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 26 26 26 26 28 28 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">12 15 40 13 41 42 22 23 18 19 52 53 54 10 30 31 10 30 31 11 32 33 11 32 33 13 38 39 13 38 39 8 34 35 8 34 35 9 36 37 9 36 37 16 17 16 17 24 25 24 25 4 29 4 29 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 1 15 40 1 15 40 1 15 40 2 41 42 2 41 42 2 41 42 18 43 18 43 19 44 19 44 20 46 20 46 20 47 20 47 3 19 3 19 3 18 3 18 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 7 25 7 25 7 24 7 24 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">78.0046 -46.9025 -163.6319 179.7779 61.2535 -61.1618 179.6719 -0.5052 -179.6254 0.4271 61.4389 -179.8322 -61.1054 -59.0876 -179.2277 61.979 172.557 52.4169 -66.3764 59.2571 -61.8724 178.6642 -172.6236 66.2469 -53.2166 -84.412 37.2945 156.2892 149.3321 -88.9614 30.0332 -53.2845 68.3471 -172.1599 161.5053 -76.8631 42.6298 54.3056 175.1716 -66.1562 -160.5376 -39.6716 79.0006 5.1957 -172.7013 -137.7969 44.3061 0.8205 -179.2206 -179.7287 0.2302 -0.9158 177.6147 179.637 -1.8325 55.7338 -67.4207 175.1528 176.225 53.0705 -64.3559 -66.6434 170.2021 52.7756 -56.8001 -178.0942 64.6406 65.9382 -55.356 -172.6212 -176.0106 62.6952 -54.57 171.7369 -64.1786 56.6178 47.2594 171.3439 -67.8597 -68.6294 55.4551 176.2515 56.4088 175.3987 -61.7821 -67.5139 51.476 174.2952 170.8214 -70.1887 52.6305 -177.3476 3.7049 0.6208 -178.3266 178.1825 -0.0262 0.1876 -178.021 -0.9239 179.9728 178.0483 -1.0551 -0.6971 -179.7077 177.5412 -1.4694 -179.5519 0.3989 -0.4294 179.5213 -179.6559 0.3982 -0.6688 179.3853 179.7747 -0.2265 -0.0566 179.9422 -179.7738 0.0905 0.0427 179.907 0.0126 179.9284 -179.9862 -0.0705 0.0147 179.9568 -179.8523 0.0898 -179.9974 0.0442 0.0852 -179.8731 179.9813 -0.0582 0.0398 -179.9997 -150.9456 87.8475 -29.6888 30.5002 -90.7067 151.757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">320</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 27028 NPrTT= 137199 LenC2= 18674 LenP2D= 55590.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 5.24D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 320</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">2.77706 1.87709 2.79411 2.65729 2.66523 2.76192 2.39527 2.80107 2.80334 2.80146 2.78608 2.80243 2.69445 2.69753 2.63728 1.93153 2.90995 2.08886 2.11499 2.90479 2.11424 2.08883 2.11054 2.08665 2.08096 2.10779 2.92788 2.10606 2.08971 2.89688 2.08787 2.69991 2.69023 2.09195 2.09285 2.65890 2.06688 2.66577 2.06910 2.67120 2.06862 2.67678 2.06833 2.67466 2.67540 2.65691 2.06838 2.66479 2.06601 2.68946 2.06198 2.67905 2.07463 2.09452 2.07925 2.09474 2.88820 2.08668 2.08583 2.08542 1.86579 2.06096 2.04333 1.91522 1.97829 1.98583 1.96305 2.07135 2.07371 2.24570 2.01063 2.02685 1.93823 1.90957 1.93686 1.89920 1.89765 1.88106 1.91956 1.94928 1.89837 1.90204 1.90377 1.89013 1.93149 1.94841 1.90351 1.90289 1.88794 1.88812 1.93889 1.91756 1.92464 1.90479 1.89557 1.88128 1.95201 1.96742 1.89690 1.88202 1.88708 1.87534 1.92811 1.93325 1.82808 1.95770 1.91911 1.89284 2.12930 2.10791 2.04544 1.84105 1.92793 1.90868 1.91499 1.93218 1.93683 2.11682 2.10423 2.06200 2.12519 2.09388 2.06371 2.10455 2.10810 2.07043 2.09420 2.07415 2.11471 2.02097 2.18217 2.08005 2.02433 2.16834 2.09051 2.10960 2.07333 2.10025 2.08358 2.11698 2.08262 2.08916 2.11364 2.08039 2.11389 2.07569 2.09361 2.14843 2.05513 2.07963 1.94623 1.83719 1.94649 1.91228 1.90819 1.91214 2.15986 2.12324 2.00009 1.99233 1.90085 1.90032 1.89795 1.89845 1.87017 1.36137 -0.81877 -2.85610 3.13299 1.06485 -1.07165 3.13380 -0.01150 -3.13504 0.00747 1.07240 -3.13858 -1.06640 -1.03195 -3.12872 1.08102 3.00987 0.91309 -1.16035 1.03483 -1.07932 3.11874 -3.01115 1.15788 -0.92724 -1.47409 0.65006 2.72702 2.60464 -1.55439 0.52257 -0.92926 1.19363 -3.00412 2.82026 -1.34003 0.74540 0.94694 3.05636 -1.15561 -2.80348 -0.69406 1.37715 0.08965 -3.01544 -2.40547 0.77263 0.00537 -3.13584 -3.13835 0.00363 -0.00172 3.13823 -3.14116 -0.00122 0.97269 -1.17678 3.05696 3.07561 0.92614 -1.12330 -1.16318 2.97053 0.92109 -0.99109 -3.10801 1.12857 1.15114 -0.96578 -3.01239 -3.07170 1.09456 -0.95205 2.99806 -1.11898 0.98882 0.82547 2.99162 -1.18377 -1.19727 0.96888 3.07668 0.98375 3.06052 -1.07910 -1.17953 0.89724 3.04080 2.98074 -1.22567 0.91789 -3.09553 0.06444 0.01080 -3.11241 3.11006 -0.00037 0.00327 -3.10716 -0.01610 3.14116 3.10754 -0.01839 -0.01211 -3.13655 3.09884 -0.02560 -3.13373 0.00700 -0.00747 3.13326 -3.13567 0.00687 -0.01163 3.13091 3.13679 -0.00440 -0.00127 3.14072 -3.13644 0.00283 0.00131 3.14058 0.00006 -3.14156 3.14125 -0.00037 -0.00016 3.14068 -3.13948 0.00136 -3.14011 0.00108 0.00150 -3.14049 3.14018 -0.00104 -0.00065 3.14132 -3.12650 1.03213 -1.00168 0.01670 -2.10786 2.14152</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000006 0.002569 0.000520</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">-4.027969e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 27 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 45 15 21 20 27 28 8 9 12 10 11 14 26 28 55 10 30 31 11 32 33 34 35 36 37 13 38 39 15 40 16 17 41 42 18 43 19 44 20 46 20 47 22 23 24 48 25 49 26 50 26 51 52 53 54 29 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4696 0.9933 1.4786 1.4062 1.4104 1.4615 1.2675 1.4823 1.4835 1.4825 1.4743 1.483 1.4258 1.4275 1.3955 1.0221 1.5399 1.1054 1.1192 1.5372 1.1188 1.1054 1.1169 1.1042 1.1012 1.1154 1.5494 1.1145 1.1058 1.533 1.1049 1.4287 1.4236 1.107 1.1075 1.407 1.0937 1.4107 1.0949 1.4135 1.0947 1.4165 1.0945 1.4154 1.4158 1.406 1.0945 1.4101 1.0933 1.4232 1.0912 1.4177 1.0978 1.1084 1.1003 1.1085 1.5284 1.1042 1.1038 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">13 15 20 8 8 9 10 10 11 26 26 28 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 5 5 5 13 13 38 1 1 1 12 12 15 6 6 16 2 2 2 13 13 41 14 14 18 14 14 19 16 16 20 17 17 20 3 3 18 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 7 7 24 3 3 3 52 52 53 4 4 7 28 28 28 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">45 21 27 9 12 12 11 14 14 28 55 55 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 38 39 38 39 39 12 15 40 15 40 40 16 17 17 13 41 42 41 42 42 18 43 43 19 44 44 20 46 46 20 47 47 18 19 19 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 24 25 25 52 53 54 53 54 54 7 29 29 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">106.9037 118.0841 117.0739 109.7344 113.3479 113.7798 112.4747 118.6789 118.8159 128.6683 115.1985 116.1331 111.0522 109.4101 110.9743 108.8165 108.7275 107.7766 109.9827 111.6855 108.7684 108.979 109.0782 108.2965 110.6665 111.6355 109.0635 109.0275 108.1711 108.1814 111.0902 109.8684 110.2736 109.1359 108.6079 107.7893 111.8413 112.7247 108.6856 107.8309 108.1226 107.4497 110.4724 110.7678 104.7436 112.1696 109.9553 108.4495 121.999 120.7751 117.1946 105.4856 110.4642 109.356 109.723 110.7034 110.972 121.2848 120.5632 118.144 121.7646 119.9707 118.2414 120.5817 120.7854 118.6269 119.9888 118.8399 121.1638 115.7931 125.0289 119.1779 115.9852 124.2365 119.778 120.8709 118.7926 120.3365 119.3802 121.2936 119.3261 119.6996 121.1047 119.1957 121.1161 118.9284 119.9555 123.0954 117.7493 119.1553 111.511 105.263 111.5253 109.5657 109.3314 109.5576 123.7532 121.6409 114.6058 114.1698 108.9018 108.8779 108.743 108.7748 107.1456</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="144">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">45 45 45 21 21 21 15 15 27 27 20 20 20 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 28 28 55 55 26 26 55 55 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 1 1 1 12 12 12 40 40 40 6 6 17 17 6 6 16 16 14 14 43 43 14 14 44 44 16 16 46 46 17 17 47 47 2 2 23 23 2 2 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 4 4 4 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">13 13 13 15 15 15 21 21 20 20 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 26 26 26 26 28 28 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">12 15 40 13 41 42 22 23 18 19 52 53 54 10 30 31 10 30 31 11 32 33 11 32 33 13 38 39 13 38 39 8 34 35 8 34 35 9 36 37 9 36 37 16 17 16 17 24 25 24 25 4 29 4 29 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 1 15 40 1 15 40 1 15 40 2 41 42 2 41 42 2 41 42 18 43 18 43 19 44 19 44 20 46 20 46 20 47 20 47 3 19 3 19 3 18 3 18 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 7 25 7 25 7 24 7 24 56 57 58 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">77.9777 -46.9371 -163.6666 179.5166 61.0163 -61.3954 179.5496 -0.6627 -179.6244 0.4272 61.4435 -179.8273 -61.1003 -59.1267 -179.2628 61.9375 172.452 52.3159 -66.4838 59.2909 -61.8411 178.6903 -172.5263 66.3417 -53.1269 -84.4586 37.2446 156.2465 149.2353 -89.0616 29.9403 -53.2423 68.3902 -172.1232 161.588 -76.7795 42.7071 54.2546 175.1153 -66.2127 -160.628 -39.7674 78.9046 5.1324 -172.7748 -137.8288 44.2641 0.3258 -179.6536 -179.8022 0.2185 -0.1069 179.7855 -179.9779 -0.0855 55.7316 -67.4241 175.1515 176.2196 53.064 -64.3604 -66.645 170.1994 52.775 -56.784 -178.0752 64.6634 65.9571 -55.334 -172.5955 -175.9942 62.7147 -54.5467 171.7863 -64.1007 56.6637 47.3074 171.4204 -67.8152 -68.5871 55.5259 176.2903 56.3334 175.328 -61.855 -67.615 51.3796 174.1966 170.7546 -70.2508 52.5661 -177.3602 3.693 0.6182 -178.3286 178.1926 -0.022 0.1879 -178.0266 -0.9226 179.975 178.049 -1.0535 -0.6939 -179.7109 177.5504 -1.4667 -179.5504 0.4012 -0.4289 179.5227 -179.6595 0.3937 -0.6658 179.3875 179.7261 -0.254 -0.0717 179.9483 -179.7038 0.1609 0.0763 179.941 0.0008 -179.9997 179.9806 -0.0199 -0.0112 179.9464 -179.8786 0.0791 -179.9152 0.0638 0.0853 -179.9357 179.9212 -0.0589 -0.036 179.9838 -179.1579 59.1104 -57.4028 0.9473 -120.7845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.739949"
                                 y3="-4.22308"
                                 z3="-0.204392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.135234"
                                 y3="-1.469475"
                                 z3="-0.285048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.379883"
                                 y3="0.857493"
                                 z3="0.955708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.071593"
                                 y3="3.64171"
                                 z3="-1.668077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.50092"
                                 y3="-2.264708"
                                 z3="-0.400145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.228386"
                                 y3="-1.326581"
                                 z3="-0.133567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.003391"
                                 y3="3.371314"
                                 z3="0.38396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.551375"
                                 y3="-3.122067"
                                 z3="0.198834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.102031"
                                 y3="-1.380639"
                                 z3="-1.428732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.65891"
                                 y3="-2.270018"
                                 z3="0.845815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.189556"
                                 y3="-0.499351"
                                 z3="-0.793598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.675124"
                                 y3="-3.027795"
                                 z3="-0.882253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.689823"
                                 y3="-3.30358"
                                 z3="0.255584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.501639"
                                 y3="-0.744667"
                                 z3="0.13678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.303073"
                                 y3="-2.012496"
                                 z3="0.809804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.187117"
                                 y3="-0.963014"
                                 z3="1.371144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.162779"
                                 y3="0.048579"
                                 z3="-0.843176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.467447"
                                 y3="-0.426552"
                                 z3="1.600693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.439201"
                                 y3="0.60293"
                                 z3="-0.612073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.103339"
                                 y3="0.363367"
                                 z3="0.615931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.825824"
                                 y3="-0.265917"
                                 z3="-0.057565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.614249"
                                 y3="0.209202"
                                 z3="-1.13294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.769317"
                                 y3="0.469031"
                                 z3="1.151172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.344011"
                                 y3="1.405159"
                                 z3="-1.018911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.501466"
                                 y3="1.668639"
                                 z3="1.265996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.291806"
                                 y3="2.150029"
                                 z3="0.192012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.066525"
                                 y3="1.670931"
                                 z3="-0.04577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.824491"
                                 y3="4.049479"
                                 z3="-0.512396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.38157"
                                 y3="5.368619"
                                 z3="0.020232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.100247"
                                 y3="-3.768404"
                                 z3="0.973815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.014359"
                                 y3="-3.786831"
                                 z3="-0.573422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.553707"
                                 y3="-1.9688"
                                 z3="-2.266461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.310366"
                                 y3="-0.732535"
                                 z3="-1.847132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.237834"
                                 y3="-1.738285"
                                 z3="1.733113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.455141"
                                 y3="-2.949577"
                                 z3="1.197201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.649443"
                                 y3="0.125933"
                                 z3="-1.574727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.708355"
                                 y3="0.180829"
                                 z3="-0.052031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.396401"
                                 y3="-4.007013"
                                 z3="-1.335642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.186632"
                                 y3="-2.434584"
                                 z3="-1.662826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.191451"
                                 y3="-3.837967"
                                 z3="1.084278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.498521"
                                 y3="-1.299582"
                                 z3="1.074282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.94461"
                                 y3="-2.229071"
                                 z3="1.686196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.71864"
                                 y3="-1.541226"
                                 z3="2.172702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.693004"
                                 y3="0.217821"
                                 z3="-1.81762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.372049"
                                 y3="-3.688168"
                                 z3="-0.753048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.985488"
                                 y3="-0.599324"
                                 z3="2.54942">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.905572"
                                 y3="1.201437"
                                 z3="-1.400892">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.647182"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.167354"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.953984"
                                 y3="1.774304"
                                 z3="-1.845243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.451805"
                                 y3="2.233103"
                                 z3="2.206377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.255293"
                                 y3="1.097468"
                                 z3="-0.975286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-10.025379"
                                 y3="1.950381"
                                 z3="0.415911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.491424"
                                 y3="2.586568"
                                 z3="-0.289918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.884773"
                                 y3="3.806267"
                                 z3="1.301889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.528518"
                                 y3="5.368833"
                                 z3="1.115383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.695466"
                                 y3="6.196351"
                                 z3="-0.23911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.346188"
                                 y3="5.56643"
                                 z3="-0.471495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                        </bondArray>
                        <formula concise="C22H29N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.25309999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2233939 0.0470844 0.0408047</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9527 3.2491 2.4028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.3043 -168.6053 -166.3122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3506 33.3368 8.3838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2304 5.4686 7.7618 6.3506 33.3368 8.3838</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-180.9614 185.8088 19.1846 15.2871 179.4412 48.4536 -16.9368 -15.2302 56.8529 130.4355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25956.7547 -5896.0299 -1049.5439 -2754.6115 2342.1711 -1239.7462 219.7580 597.7101 114.8079 -4769.6501 -4682.7377 -1188.8982 474.5807 484.5418 -752.5979</array>
                  </list>
               </module>
               <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>
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                                 id="a1"
                                 x3="2.743576"
                                 y3="-4.225786"
                                 z3="-0.212205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.135535"
                                 y3="-1.471764"
                                 z3="-0.290247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.371114"
                                 y3="0.859505"
                                 z3="0.971549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.063004"
                                 y3="3.659379"
                                 z3="-1.683298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.499794"
                                 y3="-2.271399"
                                 z3="-0.406132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.226067"
                                 y3="-1.331719"
                                 z3="-0.134286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.972899"
                                 y3="3.388751"
                                 z3="0.380223">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-3.129264"
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                                 y3="-1.385704"
                                 z3="-1.432819">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.65597"
                                 y3="-2.277526"
                                 z3="0.842483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-2.187639"
                                 y3="-0.504497"
                                 z3="-0.795057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.676541"
                                 y3="-3.033353"
                                 z3="-0.889217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.692006"
                                 y3="-3.308278"
                                 z3="0.24823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.49775"
                                 y3="-0.748181"
                                 z3="0.140162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.302624"
                                 y3="-2.016376"
                                 z3="0.803304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-5.181089"
                                 y3="-0.968406"
                                 z3="1.375404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.15944"
                                 y3="0.048909"
                                 z3="-0.8363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.459864"
                                 y3="-0.430019"
                                 z3="1.609078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.434291"
                                 y3="0.605131"
                                 z3="-0.601045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.096292"
                                 y3="0.363727"
                                 z3="0.627747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.81937"
                                 y3="-0.264253"
                                 z3="-0.063087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.611009"
                                 y3="0.211355"
                                 z3="-1.135649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.752497"
                                 y3="0.474305"
                                 z3="1.142909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.333858"
                                 y3="1.411885"
                                 z3="-1.021761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.477151"
                                 y3="1.67855"
                                 z3="1.257758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.270772"
                                 y3="2.161026"
                                 z3="0.186675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.058287"
                                 y3="1.676894"
                                 z3="-0.026337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.803854"
                                 y3="4.067988"
                                 z3="-0.511789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.391918"
                                 y3="5.369778"
                                 z3="0.031708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.098262"
                                 y3="-3.777348"
                                 z3="0.965701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.014398"
                                 y3="-3.792249"
                                 z3="-0.580382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.554697"
                                 y3="-1.97246"
                                 z3="-2.270746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.310082"
                                 y3="-0.7375"
                                 z3="-1.851406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.233294"
                                 y3="-1.747822"
                                 z3="1.73024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.452329"
                                 y3="-2.957061"
                                 z3="1.193651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.648316"
                                 y3="0.12181"
                                 z3="-1.574896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.704903"
                                 y3="0.174671"
                                 z3="-0.053569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.398531"
                                 y3="-4.012751"
                                 z3="-1.342596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.187041"
                                 y3="-2.439505"
                                 z3="-1.669968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.194425"
                                 y3="-3.843908"
                                 z3="1.076611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.496262"
                                 y3="-1.305109"
                                 z3="1.066669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.94347"
                                 y3="-2.231592"
                                 z3="1.680527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.712125"
                                 y3="-1.54963"
                                 z3="2.174487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.691446"
                                 y3="0.219925"
                                 z3="-1.811281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.374587"
                                 y3="-3.689767"
                                 z3="-0.761009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.976203"
                                 y3="-0.604248"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.901135"
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                                 z3="-1.387295">
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                           </atom>
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                                 id="a48"
                                 x3="4.651762"
                                 y3="-0.372895"
                                 z3="-2.060317">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.148146"
                                 y3="0.130486"
                                 z3="1.986605">
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.419254"
                                 y3="2.245759"
                                 z3="2.195939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.25026"
                                 y3="1.106173"
                                 z3="-0.956883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-10.01555"
                                 y3="1.957124"
                                 z3="0.438167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.481848"
                                 y3="2.591972"
                                 z3="-0.269424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.844031"
                                 y3="3.824063"
                                 z3="1.295981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.09684"
                                 y3="5.600167"
                                 z3="1.070527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.077354"
                                 y3="6.203581"
                                 z3="-0.619566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.492801"
                                 y3="5.313533"
                                 z3="-0.020651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                        </bondArray>
                        <formula concise="C22H29N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.25309999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2225094 0.0471857 0.0408517</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 309 309 310 310 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 27028 NPrTT= 137199 LenC2= 18669 LenP2D= 55580.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 5.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 309 309 310 310 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.68316971872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.68925885723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006089138506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.98154358450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292284727278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.95382599610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027717588401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.12997093186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176144935761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.14998558534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020014653480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15133843489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001352849541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15175851566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420080775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15178090840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022392744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15192330587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142397461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193139820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008092337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15192886521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002532995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193227919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003413980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193242046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193242623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193242671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193242678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15193242679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1319.15193243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312780258106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.143658858969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.977834653601e+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=      386154 IEndB=      386154 NGot=   939524096 MDV=   939276035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276035 LenY=   939154490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.74804796e-01 1.27828294e+00 9.45347234e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008260 -0.000013917 0.000014805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142443 -0.000204776 0.000001196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009890 0.000009717 -0.000008356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004657143 -0.006524112 -0.020581273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021621 -0.000006099 -0.000002205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013603 0.000005121 0.000003191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002323853 -0.000786834 0.004695766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005141 0.000005322 -0.000000851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008544 -0.000003573 0.000012891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001591 0.000000681 0.000005455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003622 0.000002064 -0.000003483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013124 -0.000000127 0.000004320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022073 0.000012007 0.000000703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013923 -0.000002562 -0.000006163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035956 0.000017598 -0.000050618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004817 0.000000782 0.000001829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002407 0.000001934 -0.000005521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002384 0.000003781 -0.000003119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000125 0.000000104 -0.000003957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004971 0.000002347 -0.000010765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148778 0.000161720 -0.000080749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000258531 -0.000315472 0.000123676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037702 -0.000132928 -0.000108115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075739 -0.000221872 -0.000475094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028787 0.000058690 0.000011553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049877 0.000122843 0.000297009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002767 0.000000271 -0.000007133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001932504 0.007022298 0.014657892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120556 0.001167071 0.001380344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000910 0.000002693 0.000002760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003948 -0.000002314 0.000002178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001305 -0.000004888 -0.000002585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002542 -0.000004159 0.000003653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002266 0.000002759 -0.000001093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003199 0.000002371 0.000001891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001485 -0.000001199 -0.000004454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000954 -0.000000608 -0.000003988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002464 -0.000007088 0.000005035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000600 0.000001974 0.000010522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010048 0.000002452 0.000007693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000840 0.000002839 0.000013099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002617 0.000002338 0.000011808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002664 0.000006192 -0.000002394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002836 -0.000000955 -0.000003473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008046 0.000012919 0.000013463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002037 0.000006384 -0.000004827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000857 0.000000954 -0.000007732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023308 -0.000038438 0.000011205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009645 -0.000013904 -0.000002963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244985 -0.000261416 0.000173559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026544 0.000004790 -0.000056996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001534 0.000001357 -0.000010260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000571 0.000003987 -0.000010584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001859 0.000002879 -0.000011070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158986 -0.000304012 -0.000093907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064734 0.000282463 0.000018224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114504 0.000008710 -0.000037006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048987 -0.000091159 0.000115017</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020581273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002128404</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15232550186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15234433167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018829813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15252324887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178917197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253055430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007305431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15252903135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001522947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253069638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001665027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253075395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253075506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253075545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15253075543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1319.15253076</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312707717438e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.142643204338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.977360924150e+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=      386154 IEndB=      386154 NGot=   939524096 MDV=   939276035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276035 LenY=   939154490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-18.799421 -18.781277 -18.755922 -18.738171 -14.048757 -14.007436 -13.997471 -10.011189 -9.969012 -9.956674 -9.956479 -9.955621 -9.949211 -9.944328 -9.934140 -9.928485 -9.927848 -9.925728 -9.924407 -9.920543 -9.920037 -9.916367 -9.909771 -9.909022 -9.906282 -9.900658 -9.897803 -9.896738 -9.895426 -0.974968 -0.955808 -0.952612 -0.924889 -0.870704 -0.866838 -0.835052 -0.779140 -0.761496 -0.715717 -0.701345 -0.695640 -0.688297 -0.680406 -0.671542 -0.659671 -0.643987 -0.622530 -0.597502 -0.590249 -0.577063 -0.564532 -0.546215 -0.541291 -0.529634 -0.518455 -0.498495 -0.496107 -0.485183 -0.478347 -0.459728 -0.451563 -0.437307 -0.435190 -0.427420 -0.425468 -0.417660 -0.413224 -0.410749 -0.408750 -0.404734 -0.403981 -0.399390 -0.392013 -0.387292 -0.383148 -0.378475 -0.375344 -0.369664 -0.363742 -0.360232 -0.356052 -0.349241 -0.347818 -0.346498 -0.344366 -0.329876 -0.327758 -0.325524 -0.320957 -0.315571 -0.314529 -0.306897 -0.297372 -0.293436 -0.291063 -0.276511 -0.273205 -0.270557 -0.248201 -0.234478 -0.221717 -0.220194 -0.211761 -0.206379 -0.185402 -0.173886 -0.151155 -0.050137 -0.045214 -0.032083 -0.008724 0.000172 0.025981 0.040963 0.050821 0.060901 0.077260 0.079254 0.084107 0.092064 0.095693 0.096028 0.096930 0.102648 0.103574 0.105398 0.109176 0.111505 0.120408 0.124703 0.131752 0.134393 0.136825 0.139375 0.141758 0.144958 0.149250 0.152137 0.154594 0.161122 0.162430 0.163092 0.165055 0.168520 0.173479 0.177749 0.179889 0.181029 0.183292 0.188243 0.191591 0.193875 0.194799 0.199956 0.202784 0.210329 0.214413 0.215593 0.220125 0.226921 0.229519 0.236874 0.241892 0.243007 0.254323 0.260437 0.262419 0.270578 0.275964 0.279961 0.282292 0.285409 0.292852 0.294648 0.300135 0.303225 0.307852 0.309681 0.314196 0.319470 0.323151 0.325973 0.328665 0.330846 0.334341 0.343746 0.348074 0.348852 0.352149 0.353341 0.362122 0.364515 0.373430 0.375415 0.378947 0.381223 0.384484 0.390433 0.396154 0.398807 0.402373 0.404305 0.409578 0.411395 0.413807 0.421690 0.425969 0.430858 0.432255 0.436498 0.441275 0.444362 0.446513 0.456382 0.464640 0.469985 0.480696 0.485973 0.491866 0.495743 0.499235 0.503120 0.510375 0.516082 0.524823 0.534704 0.560074 0.580100 0.585702 0.595947 0.607971 0.618517 0.619804 0.628926 0.636687 0.639142 0.646460 0.651214 0.655220 0.661892 0.669094 0.693917 0.706477 0.714212 0.728307 0.753932 0.768534 0.783601 0.791702 0.796965 0.802728 0.805740 0.813070 0.819905 0.833864 0.837035 0.848397 0.859973 0.870511 0.886009 0.895408 0.909908 0.920351 0.922787 0.930857 0.937379 0.947474 0.951897 0.957677 0.961262 0.966143 0.970530 0.992835 0.999324 1.012776 1.017746 1.035697 1.036648 1.043466 1.045914 1.049520 1.050116 1.057518 1.073438 1.077407 1.079881 1.095333 1.102422 1.116563 1.118230 1.121983 1.136090 1.147768 1.151787 1.158170 1.180286 1.194630 1.207229 1.225609 1.228593 1.237535 1.263378 1.290815 1.302004 1.331991 1.342567 1.354051 1.361954 1.384381 1.403340 1.472520 1.482243 1.525387 1.558502 1.587758 1.676947 1.726332 1.799188 1.816639 22.279457 22.300413 22.406825 22.479223 22.518515 22.521068 22.535300 22.555458 22.570342 22.575864 22.584547 22.592702 22.603820 22.621452 22.628819 22.643820 22.654095 22.675873 22.704733 22.724378 22.770194 22.788430 31.487200 31.534145 31.579461 41.518540 41.542526 41.564990 41.568620</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">29.116242 29.116684 29.118462 29.117536 22.044861 22.047435 22.049275 15.958946 15.956885 15.956953 15.958779 15.957589 15.957011 15.958432 15.956834 15.957474 15.957406 15.957145 15.957547 15.957190 15.954640 15.954728 15.955244 15.954299 15.954595 15.954859 15.954629 15.954893 15.954443 2.496195 2.536106 2.443586 2.537982 1.696249 2.117487 1.825764 1.602250 1.570435 1.678238 1.454614 1.610862 1.593611 1.669809 1.597092 1.670059 1.654086 1.661640 1.585291 1.526505 1.546141 1.609893 1.630202 1.525617 1.556708 1.573714 1.290298 1.306318 1.318121 1.434522 1.546353 1.482207 1.413441 1.356318 1.361523 1.246710 1.181277 1.326145 1.401658 1.110448 1.212079 1.231974 1.362047 1.301296 1.361158 1.247135 1.222555 1.345236 1.343443 1.289229 1.116304 1.398460 1.667565 1.599999 1.408020 1.823907 1.270098 1.463144 1.250586 1.380514 1.280012 1.366636 1.485290 1.597614 1.810142 1.816861 1.612760 1.893060 2.008736 1.903036 1.149774 2.243808 1.155441 1.754377 2.378271 1.781387 1.701412 1.724001 1.786466 1.477791 1.360010 1.686037 1.989408 1.895254 1.304926 1.851484 1.607473 1.310025 1.351075 1.414983 1.387801 1.460473 1.272727 1.238181 1.634661 1.357843 1.486666 1.331494 1.561684 1.302031 1.568372 1.498860 1.479198 1.295212 1.367204 1.422914 1.472068 1.355461 1.274306 1.444620 1.597940 1.315523 1.210341 1.497992 1.400204 1.191828 1.562351 1.501446 1.414428 1.473237 1.533645 1.472713 1.562941 1.716933 1.443786 1.570868 1.552981 1.558831 1.458626 1.467561 1.407953 1.852384 1.161325 1.685668 1.351173 1.831332 1.373342 1.350817 1.627645 1.604939 1.797228 1.645032 1.523153 1.566190 1.471398 1.511777 1.606303 1.869337 1.855753 1.579903 1.676298 1.620342 1.493770 1.603610 1.544797 1.400503 1.833669 1.502276 1.698617 1.624829 1.834697 2.010079 1.751040 1.797189 1.988239 2.007954 2.000459 2.020235 1.987898 2.022748 2.165598 1.942957 1.830712 1.756210 1.767033 1.606517 1.905151 1.825535 2.288247 2.205008 1.927492 2.074989 2.172692 1.782316 1.928914 2.033567 2.211545 2.266152 2.456605 1.712835 2.155789 2.200371 3.107555 1.956948 2.094961 2.206975 1.871660 2.061154 1.999882 2.052990 2.468502 2.548318 2.548558 2.440799 2.819229 2.627920 2.325563 2.484921 2.119489 2.380130 2.141226 1.951531 2.117560 2.373264 2.428542 2.347989 2.429108 2.685745 2.513635 2.632840 2.545597 2.682023 2.485625 2.754695 3.012064 2.732446 2.607479 2.735260 2.585065 2.896194 2.695942 2.742649 2.833142 2.772858 2.898253 2.890480 2.879807 2.924199 2.941890 2.765824 2.883467 2.941159 2.911645 2.950591 2.873070 2.939059 2.692450 2.805007 2.826710 2.873105 2.770700 2.647124 2.561740 2.929922 2.875305 2.863649 2.748279 2.645416 2.712112 2.836321 2.728106 2.740115 2.687398 2.812437 2.671480 2.704525 2.803616 2.799105 2.546854 2.731309 2.670412 2.779574 2.817862 2.816392 2.910262 2.784196 2.787552 2.910933 2.744184 3.151604 3.654358 3.189038 3.002138 2.970212 4.109336 4.098907 5.009669 4.835844 5.369528 5.412628 57.408942 57.408996 57.406152 57.408935 57.393357 57.403333 57.407780 57.409876 57.408107 57.406767 57.407830 57.401803 57.385658 57.391637 57.381111 57.392843 57.382041 57.390457 57.397863 57.398227 57.382683 57.382305 80.072411 80.072972 80.070121 105.848652 105.846751 105.841029 105.841407</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.312707717438D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8660.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T21:14:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="348">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="348">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="348">1.13236 0.85946 0.94581 0.91687 1.07190 1.13105 1.23290 0.31062 0.41105 0.43366 1.13229 0.85942 0.93725 0.91398 1.18191 1.09614 1.16003 0.35697 0.31717 0.35725 1.13233 0.85937 0.94474 0.90203 1.05407 1.20805 1.16664 0.26263 0.37714 0.36384 1.13251 0.85921 0.97236 0.86234 1.12405 1.22139 1.03463 0.40189 0.40805 0.24351 1.15938 0.83092 0.82770 0.75345 0.93064 1.01637 1.06817 0.09835 0.16925 0.24897 1.15918 0.83105 0.81259 0.75408 0.93644 1.03610 1.09539 0.08329 0.21014 0.25635 1.15917 0.83110 0.82634 0.73946 1.08962 1.01809 1.00698 0.34372 0.23971 0.19487 1.17432 0.81412 0.73004 0.64422 0.85008 0.86998 0.91448 0.07053 0.13524 0.16939 1.17433 0.81417 0.73299 0.62265 0.90448 0.87432 0.85365 0.13860 0.11498 0.13444 1.17429 0.81418 0.73022 0.64544 0.91044 0.86776 0.86479 0.12313 0.12600 0.14978 1.17431 0.81414 0.73184 0.63909 0.85047 0.87500 0.91192 0.08025 0.13828 0.16925 1.17434 0.81416 0.73356 0.63360 0.82567 0.91860 0.89087 0.07233 0.17078 0.13826 1.17446 0.81394 0.74329 0.56613 0.80751 0.82987 0.90361 0.04893 0.10660 0.14569 1.17438 0.81409 0.76292 0.31687 0.83089 0.83286 0.91084 -0.04500 0.09448 -0.16248 1.17441 0.81411 0.74723 0.62530 0.87862 0.90280 0.80864 0.15018 0.12246 0.09385 1.17433 0.81411 0.74655 0.54036 0.89929 0.84082 0.88982 0.05335 0.25032 0.14239 1.17433 0.81407 0.74517 0.55073 0.88777 0.83827 0.90129 0.13941 0.19046 0.14688 1.17434 0.81407 0.74739 0.56028 0.89742 0.82002 0.90890 0.11087 0.18555 0.15758 1.17432 0.81412 0.74565 0.52997 0.89579 0.84296 0.89540 0.08714 0.24301 0.13019 1.17444 0.81406 0.77230 0.31549 0.76647 0.84235 0.92918 0.01040 0.10311 -0.04572 1.17444 0.81405 0.77494 0.29177 0.82479 0.77289 0.93908 0.07327 0.02172 -0.07841 1.17434 0.81408 0.74800 0.56805 0.82724 0.89233 0.90896 0.16836 0.13591 0.15871 1.17431 0.81415 0.74710 0.52249 0.85383 0.88287 0.90279 0.20988 0.06881 0.14208 1.17436 0.81408 0.75272 0.55002 0.83790 0.87211 0.91156 0.19517 0.07815 0.13795 1.17434 0.81407 0.74395 0.57267 0.83596 0.88903 0.90108 0.19444 0.20057 0.12969 1.17436 0.81413 0.76239 0.31465 0.83390 0.81031 0.93374 0.07805 -0.03250 -0.17018 1.17435 0.81432 0.74772 0.68430 0.90328 0.87768 0.85402 0.18671 0.14934 0.14557 1.17457 0.81420 0.79363 0.24222 0.77673 0.85926 0.83389 0.13890 0.09144 0.05899 1.17419 0.81432 0.72653 0.71750 0.93138 0.88625 0.91871 0.23103 0.17659 0.20488 0.51682 0.27886 0.50950 0.29461 0.50999 0.29902 0.51523 0.26888 0.51058 0.29105 0.51481 0.26581 0.51728 0.27674 0.51060 0.27978 0.51124 0.26850 0.51287 0.26899 0.51843 0.26115 0.50799 0.25699 0.51317 0.25798 0.51883 0.24285 0.51741 0.26440 0.48087 0.16623 0.51242 0.24378 0.51624 0.24853 0.51191 0.24060 0.51623 0.23179 0.50443 0.18313 0.51557 0.26719 0.51192 0.27091 0.51343 0.24496 0.51200 0.27187 0.49772 0.20186 0.51132 0.27750 0.50362 0.23845 0.50364 0.23776</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.445673 -0.312413 -0.270833 -0.259945 -0.103199 -0.174610 -0.449045 -0.372412 -0.364621 -0.406037 -0.384548 -0.372156 -0.140011 0.470152 -0.317586 -0.351346 -0.388384 -0.376422 -0.358561 0.317917 0.391460 -0.395973 -0.318321 -0.324024 -0.455788 0.481140 -0.537298 0.216171 -0.781387 0.204323 0.195889 0.190985 0.215888 0.198374 0.219384 0.205981 0.209616 0.220255 0.218135 0.220416 0.235021 0.228850 0.238320 0.218190 0.352903 0.243797 0.235229 0.247486 0.251984 0.312439 0.217244 0.217167 0.241614 0.216134 0.300428 0.211174 0.257929 0.258598</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">-3.84807490e-01 1.24366497e+00 9.68529441e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9781 3.1611 2.4618</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1242</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.1703 -168.8865 -166.5712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9718 33.6351 8.6868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9610 5.3228 7.6381 5.9718 33.6351 8.6868</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.4200 183.7118 19.2418 14.1928 178.8609 51.7858 -18.4069 -15.8821 58.2059 132.0166</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25823.2687 -5927.1028 -1053.6941 -2756.3346 2376.9215 -1242.4067 218.0076 611.5808 111.8607 -4761.5735 -4697.6193 -1191.7401 491.1079 496.6174 -760.8962</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1319.1525308</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.005E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.161E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6361628,3.9573918,5.678771,4.4399017,25.0068949,6.4584322</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H29N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3848075 1.243665 0.9685294</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.7435762"
                        y3="-4.2257857"
                        z3="-0.21220453">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009759 -0.000005451 0.000010185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009335 -0.000003889 0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000009 0.000003868 -0.000008740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004042 -0.000037465 -0.000019855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000014 0.000000434 0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000493 0.000000488 -0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017339 -0.000029668 -0.000004970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000881 0.000000355 0.000003792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000521 -0.000002926 0.000000248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000409 0.000000467 0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001716 -0.000000037 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000487 -0.000004946 0.000009395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003045 -0.000001040 0.000002238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001845 0.000002162 -0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012645 -0.000000119 0.000005804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001467 0.000004591 -0.000002271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000891 -0.000000093 -0.000005080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001698 0.000004550 -0.000004693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001147 0.000001011 -0.000006833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000601 0.000001986 -0.000006880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002689 0.000001018 0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000106 -0.000007766 0.000007923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003809 0.000003350 0.000002590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002961 0.000004141 0.000005394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000797 -0.000007149 0.000002626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021104 0.000010312 0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000383 0.000003000 -0.000010277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002772 0.000049374 0.000012330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000021671 0.000014958 -0.000028689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002801 0.000001905 0.000004089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000022 0.000000253 0.000003969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002028 -0.000002581 0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001088 -0.000002145 0.000000198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001865 0.000002921 0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001973 0.000003050 0.000001085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000123 -0.000000885 -0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000167 0.000000363 -0.000001427</array>
                     </property>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
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                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
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                  <bond atomRefs2="a29 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.25309999999973</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H29N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-1.47176"
                        z3="-0.29025"/>
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                        id="a3"
                        x3="-8.37111"
                        y3="0.85951"
                        z3="0.97155"/>
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                        x3="7.0630"
                        y3="3.65938"
                        z3="-1.6833"/>
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                        x3="-0.49979"
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                        x3="-2.65597"
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                        z3="0.84248"/>
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                        id="a11"
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                        y3="-0.5045"
                        z3="-0.79506"/>
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                        x3="0.67654"
                        y3="-3.03335"
                        z3="-0.88922"/>
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                        x3="1.69201"
                        y3="-3.30828"
                        z3="0.24823"/>
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                        id="a14"
                        x3="-4.49775"
                        y3="-0.74818"
                        z3="0.14016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30262"
                        y3="-2.01638"
                        z3="0.8033"/>
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                        x3="-5.18109"
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                        z3="1.3754"/>
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                        id="a17"
                        x3="-5.15944"
                        y3="0.04891"
                        z3="-0.8363"/>
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                        id="a18"
                        x3="-6.45986"
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                        id="a19"
                        x3="-6.43429"
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                        z3="-0.60105"/>
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                        id="a20"
                        x3="-7.09629"
                        y3="0.36373"
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                        x3="3.81937"
                        y3="-0.26425"
                        z3="-0.06309"/>
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                        id="a22"
                        x3="4.61101"
                        y3="0.21136"
                        z3="-1.13565"/>
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                        id="a23"
                        x3="3.7525"
                        y3="0.47431"
                        z3="1.14291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.33386"
                        y3="1.41189"
                        z3="-1.02176"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.47715"
                        y3="1.67855"
                        z3="1.25776"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.27077"
                        y3="2.16103"
                        z3="0.18668"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-9.05829"
                        y3="1.67689"
                        z3="-0.02634"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.80385"
                        y3="4.06799"
                        z3="-0.51179"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.39192"
                        y3="5.36978"
                        z3="0.03171"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.09826"
                        y3="-3.77735"
                        z3="0.9657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0144"
                        y3="-3.79225"
                        z3="-0.58038"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5547"
                        y3="-1.97246"
                        z3="-2.27075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.31008"
                        y3="-0.7375"
                        z3="-1.85141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23329"
                        y3="-1.74782"
                        z3="1.73024"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.45233"
                        y3="-2.95706"
                        z3="1.19365"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.64832"
                        y3="0.12181"
                        z3="-1.5749"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7049"
                        y3="0.17467"
                        z3="-0.05357"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.39853"
                        y3="-4.01275"
                        z3="-1.3426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.18704"
                        y3="-2.43951"
                        z3="-1.66997"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.19443"
                        y3="-3.84391"
                        z3="1.07661"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.49626"
                        y3="-1.30511"
                        z3="1.06667"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.94347"
                        y3="-2.23159"
                        z3="1.68053"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.71213"
                        y3="-1.54963"
                        z3="2.17449"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.69145"
                        y3="0.21993"
                        z3="-1.81128"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.37459"
                        y3="-3.68977"
                        z3="-0.76101"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.9762"
                        y3="-0.60425"
                        z3="2.55846"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.90114"
                        y3="1.20665"
                        z3="-1.3873"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.65176"
                        y3="-0.3729"
                        z3="-2.06032"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.14815"
                        y3="0.13049"
                        z3="1.98661"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.94532"
                        y3="1.78208"
                        z3="-1.84619"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.41925"
                        y3="2.24576"
                        z3="2.19594"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.25026"
                        y3="1.10617"
                        z3="-0.95688"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-10.01555"
                        y3="1.95712"
                        z3="0.43817"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.48185"
                        y3="2.59197"
                        z3="-0.26942"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.84403"
                        y3="3.82406"
                        z3="1.29598"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.09684"
                        y3="5.60017"
                        z3="1.07053"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.07735"
                        y3="6.20358"
                        z3="-0.61957"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.4928"
                        y3="5.31353"
                        z3="-0.02065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
               </bondArray>
               <formula concise="C22H29N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.25309999999973</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/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/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-26536.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=000208439-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000417 0.000077 0.071549 0.022726</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">-3.011057e-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">2533.4219769245</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C22H29N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.857205"
                                 y3="4.597765"
                                 z3="-0.034548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.766182"
                                 y3="1.968861"
                                 z3="-0.118105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.135675"
                                 y3="-2.512224"
                                 z3="0.588513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.650829"
                                 y3="-2.304638"
                                 z3="-1.371768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.946119"
                                 y3="2.070368"
                                 z3="-0.395552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.454626"
                                 y3="0.62881"
                                 z3="-0.258559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.439674"
                                 y3="-2.280096"
                                 z3="0.641237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.164859"
                                 y3="2.704317"
                                 z3="0.161124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.323774"
                                 y3="1.10491"
                                 z3="-1.456652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.117219"
                                 y3="1.648179"
                                 z3="0.751729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.250451"
                                 y3="0.023811"
                                 z3="-0.877578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.084866"
                                 y3="3.048729"
                                 z3="-0.816965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.979034"
                                 y3="3.490588"
                                 z3="0.368684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.603739"
                                 y3="-0.18875"
                                 z3="-0.048432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.798076"
                                 y3="2.327664"
                                 z3="0.940303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.369969"
                                 y3="-0.122695"
                                 z3="1.155646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.059144"
                                 y3="-1.079374"
                                 z3="-1.061376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.53279"
                                 y3="-0.896555"
                                 z3="1.325105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.214812"
                                 y3="-1.870034"
                                 z3="-0.89031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.963834"
                                 y3="-1.779048"
                                 z3="0.308497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.655479"
                                 y3="0.908264"
                                 z3="0.130089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.569122"
                                 y3="0.60907"
                                 z3="-0.908671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.676659"
                                 y3="0.149663"
                                 z3="1.325264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.500343"
                                 y3="-0.43536"
                                 z3="-0.771753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.610311"
                                 y3="-0.898091"
                                 z3="1.463194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.527133"
                                 y3="-1.20368"
                                 z3="0.425943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.611298"
                                 y3="-3.427217"
                                 z3="-0.447189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.422482"
                                 y3="-2.774932"
                                 z3="-0.21711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.221779"
                                 y3="-3.951619"
                                 z3="0.341814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.878349"
                                 y3="3.412528"
                                 z3="0.960002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.711971"
                                 y3="3.28103"
                                 z3="-0.626718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.842502"
                                 y3="1.610031"
                                 z3="-2.309594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.406349"
                                 y3="0.624936"
                                 z3="-1.843663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.641354"
                                 y3="1.192474"
                                 z3="1.653526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.042399"
                                 y3="2.15916"
                                 z3="1.071441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.549617"
                                 y3="-0.6646"
                                 z3="-1.683321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.680968"
                                 y3="-0.564804"
                                 z3="-0.120392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.353243"
                                 y3="3.965784"
                                 z3="-1.274276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.732281"
                                 y3="2.575377"
                                 z3="-1.578299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.353215"
                                 y3="3.90839"
                                 z3="1.177691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.130076"
                                 y3="1.472642"
                                 z3="1.159837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.347482"
                                 y3="2.644726"
                                 z3="1.848128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.054989"
                                 y3="0.52268"
                                 z3="1.980607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.524896"
                                 y3="-1.142214"
                                 z3="-2.015044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.60171"
                                 y3="4.199925"
                                 z3="-0.558105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.113947"
                                 y3="-0.839237"
                                 z3="2.250993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.524437"
                                 y3="-2.535154"
                                 z3="-1.702529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.539161"
                                 y3="1.206377"
                                 z3="-1.825375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.981721"
                                 y3="0.358724"
                                 z3="2.142962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.206404"
                                 y3="-0.669311"
                                 z3="-1.570101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.619637"
                                 y3="-1.482133"
                                 z3="2.392748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.866735"
                                 y3="-2.886986"
                                 z3="-1.380674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.517708"
                                 y3="-3.890933"
                                 z3="-0.030017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.862031"
                                 y3="-4.21282"
                                 z3="-0.671173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.35541"
                                 y3="-2.747626"
                                 z3="1.54624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.930296"
                                 y3="-4.251407"
                                 z3="1.363802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.099556"
                                 y3="-4.818429"
                                 z3="-0.330523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.293356"
                                 y3="-3.687854"
                                 z3="0.341055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a55" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                        </bondArray>
                        <formula concise="C22H29N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.25309999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29N3O4/c1-17(26)23-18-3-7-22(8-4-18)29-16-20(27)15-24-11-13-25(14-12-24)19-5-9-21(28-2)10-6-19/h3-10,20,23,27H,11-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2225094 0.0471857 0.0408517</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= 27028 NPrTT= 137199 LenC2= 18669 LenP2D= 55580.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 5.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 309 309 309 309 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.68214683573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.66887708510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013269750623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.97562448253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306747397428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.89130423446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084320248070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.12020083196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228896597499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15058046142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030379629461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15221067687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001630215452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15262666612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415989242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15266120699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034540879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15249165743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000169549568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15249984276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008185331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15249795129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001891467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250131797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003366682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250145058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250145659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250145723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250145742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15250145735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-1319.15250146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312707854048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.142643139759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.977360807329e+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=      386734 IEndB=      386734 NGot=   402653184 MDV=   402404543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402404543 LenY=   402282998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652252 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= 550000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 5.38D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 1.69D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 6.51D-01 5.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 4.41D-04 1.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 4.88D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 3.32D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 1.75D-15 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 814 with 177 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 291.50 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">364.488 5.790 279.966 29.404 4.963 230.059</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.451 14.233 461.486 90.732 5.661 485.638</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">PT11031.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T22:01:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.79943 -18.78127 -18.75591 -18.73816 -14.04876 -14.00742 -13.99748 -10.01119 -9.96903 -9.95668 -9.95648 -9.95562 -9.94920 -9.94433 -9.93414 -9.92848 -9.92784 -9.92572 -9.92441 -9.92055 -9.92005 -9.91639 -9.90977 -9.90903 -9.90630 -9.90065 -9.89780 -9.89673 -9.89542 -0.97497 -0.95581 -0.95261 -0.92488 -0.87070 -0.86684 -0.83505 -0.77916 -0.76148 -0.71571 -0.70135 -0.69564 -0.68830 -0.68041 -0.67154 -0.65967 -0.64398 -0.62253 -0.59750 -0.59025 -0.57706 -0.56454 -0.54621 -0.54129 -0.52963 -0.51846 -0.49850 -0.49611 -0.48517 -0.47834 -0.45972 -0.45156 -0.43731 -0.43519 -0.42742 -0.42547 -0.41766 -0.41322 -0.41075 -0.40875 -0.40473 -0.40398 -0.39939 -0.39201 -0.38730 -0.38315 -0.37848 -0.37535 -0.36967 -0.36374 -0.36023 -0.35605 -0.34924 -0.34781 -0.34650 -0.34437 -0.32988 -0.32776 -0.32553 -0.32096 -0.31557 -0.31453 -0.30690 -0.29737 -0.29344 -0.29107 -0.27651 -0.27320 -0.27055 -0.24821 -0.23449 -0.22171 -0.22019 -0.21176 -0.20638 -0.18541 -0.17389 -0.15115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.05015 -0.04522 -0.03208 -0.00872 0.00017 0.02597 0.04097 0.05083 0.06091 0.07726 0.07924 0.08411 0.09207 0.09569 0.09603 0.09693 0.10265 0.10358 0.10540 0.10918 0.11151 0.12041 0.12471 0.13175 0.13439 0.13682 0.13937 0.14177 0.14496 0.14925 0.15214 0.15459 0.16112 0.16244 0.16310 0.16506 0.16851 0.17348 0.17775 0.17989 0.18103 0.18330 0.18823 0.19159 0.19389 0.19482 0.19995 0.20279 0.21033 0.21441 0.21560 0.22012 0.22692 0.22952 0.23691 0.24189 0.24300 0.25433 0.26044 0.26239 0.27056 0.27594 0.27996 0.28230 0.28539 0.29284 0.29466 0.30011 0.30324 0.30786 0.30968 0.31418 0.31947 0.32313 0.32597 0.32868 0.33087 0.33434 0.34373 0.34807 0.34888 0.35216 0.35331 0.36213 0.36453 0.37338 0.37543 0.37894 0.38123 0.38449 0.39047 0.39615 0.39881 0.40238 0.40432 0.40956 0.41140 0.41382 0.42168 0.42602 0.43085 0.43225 0.43653 0.44129 0.44435 0.44643 0.45633 0.46466 0.46998 0.48070 0.48600 0.49178 0.49575 0.49924 0.50312 0.51041 0.51609 0.52483 0.53471 0.56009 0.58007 0.58570 0.59594 0.60797 0.61851 0.61982 0.62893 0.63672 0.63917 0.64647 0.65124 0.65524 0.66189 0.66914 0.69392 0.70648 0.71421 0.72833 0.75394 0.76849 0.78361 0.79171 0.79696 0.80277 0.80573 0.81307 0.81991 0.83389 0.83702 0.84840 0.85997 0.87052 0.88599 0.89545 0.90991 0.92033 0.92278 0.93084 0.93737 0.94746 0.95189 0.95768 0.96126 0.96614 0.97054 0.99283 0.99932 1.01275 1.01771 1.03569 1.03664 1.04347 1.04591 1.04952 1.05012 1.05750 1.07344 1.07741 1.07988 1.09533 1.10241 1.11657 1.11822 1.12198 1.13608 1.14776 1.15178 1.15817 1.18029 1.19463 1.20726 1.22559 1.22860 1.23755 1.26340 1.29082 1.30200 1.33197 1.34256 1.35402 1.36196 1.38436 1.40334 1.47250 1.48227 1.52538 1.55848 1.58775 1.67696 1.72631 1.79924 1.81659 22.27944 22.30042 22.40683 22.47922 22.51852 22.52107 22.53529 22.55546 22.57033 22.57587 22.58455 22.59270 22.60382 22.62144 22.62882 22.64383 22.65410 22.67588 22.70472 22.72438 22.77018 22.78844 31.48720 31.53414 31.57947 41.51854 41.54253 41.56498 41.56862</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.445664 -0.312305 -0.270891 -0.259990 -0.103190 -0.174520 -0.449025 -0.372291 -0.364601 -0.406183 -0.384614 -0.372199 -0.140168 0.470097 -0.317320 -0.351306 -0.388302 -0.376300 -0.358639 0.318028 0.391342 -0.396121 -0.318325 -0.324055 -0.455872 0.481241 -0.537399 0.216209 -0.781367 0.204318 0.195830 0.190953 0.215889 0.198387 0.219378 0.206016 0.209630 0.220266 0.218167 0.220455 0.234914 0.228811 0.238310 0.218181 0.352902 0.243755 0.235213 0.247527 0.252005 0.312469 0.217275 0.217194 0.241624 0.216157 0.300416 0.211167 0.257920 0.258599</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O 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="29">-0.092762 -0.312305 -0.270891 -0.259990 -0.103190 -0.174520 -0.148609 0.027857 0.042240 0.011582 0.031032 0.066234 0.080287 0.470097 0.146405 -0.112995 -0.170121 -0.132545 -0.123426 0.318028 0.391342 -0.148594 -0.066320 -0.011586 -0.238596 0.481241 0.137576 0.216209 -0.053682</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.84586783e-01 -1.31043066e+00 9.38885178e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.64488287e+02 5.78951280e+00 2.79965859e+02 2.94041880e+01 4.96302705e+00 2.30059071e+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">-10.8493 -0.4060 -0.0012 -0.0002 0.0011 3.6389 7.0871 16.7207 22.9479</array>
                     </module>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,24,25,16,17,22,23,18,19,8,9,10,11,12,15,28,26,14,13,20,21,7,5,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:58OOOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s1s12;s6;s2s13;s14;s14;s16;s17;s3s18s19;s2;s21;s21;s22;s23;s7s24s25;s3;s4s7;s28;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s1;s18;s19;s22;s23;s24;s25;s27;s27;s27;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
